Loading [MathJax]/jax/element/mml/optable/GeneralPunctuation.js
Submit manuscript...
Open Access Journal of
eISSN: 2575-9086

Science

Research Article Volume 7 Issue 1

Oscillations through a barrier tunneling potential for a particle in a central potential (double potential well)

Hasan Hüseyin Erbil, Ahmet Saim Selvi

Department of Physics, Faculty of Sciences, Ege University, 35100 Bornova – İzmir, Turkey

Correspondence: Hasan Hüseyin Erbil, Department of Physics, Faculty of Sciences, Ege University, 35100 Bornova – İzmir, Turkey, Tel +90 533 481 9918,

Received: January 08, 2024 | Published: January 23, 2024

Citation: Erbil HH, Selvi AS. Oscillations through a barrier tunneling potential for a particle in a central potential (double potential well). Open Access J Sci. 2024;7(1):5-13. DOI: 10.15406/oajs.2024.07.00208

Download PDF

Abstract

In some molecules such as ammonia, double vibrations are observed at small energies. These small vibrations are thought to arise from double well potentials. To explain these small energy gaps, double potential wells are investigated, and complex calculations are made. Until recently, since the exact solution of the Schrödinger equation was not known, approximate solutions were always obtained. The exact solution of the Schrödinger equation is now known. In previous studies, a simple procedure for the general solution of the radial Schrödinger Equation has been found for spherical symmetric potentials without making any approximation. In this article, the Schrodinger equation was solved with this new solution method. It has been applied to the oscillations through a barrier tunneling potential for a particle in a central quadratic deformed potential well (double potential well). It is seen that there is no need to look for complex potentials to explain the double wells observed in small vibrations in ammonia and similar molecules, they were compared with experimentally measured energies. The results were found to be fully compatible. It has been seen that there can always be double well potentials at small energies for all molecules, atomic nuclei, and similar particles with angular momentum other than zero.

Keywords: central potentials, radial equation, spherical symmetric potential, oscillations through a barrier tunneling, double potential well, small vibrations

Introduction

Although the radial Schrödinger Equation (SE) for some simple spherical symmetric potential is solved, an exact solution is not possible in complicated situations, and it must be then resorted to approximation methods. For the calculation of stationary states and energy eigenvalues, these methods include perturbation theory, the variational method and the WKB approximation. Perturbation theory is applicable if the Hamiltonian differs from an exactly solvable part by a small amount. The variational method gives a good estimate of the ground state energy if one has a qualitative idea of the form of the wave function and the WKB method is applicable in the nearly classical limit. In one of the previous studies, it has been achieved a simple method for the exact general solution of the radial SE for spherically symmetric potential well of any form without making any approximation. This simple solution method has been applied to many spherical symmetric potential.1,2 In this study, we have applied this simple method to solve the oscillations through a barrier of potential (double potential well). It was applied to the ammonia molecule, and it was seen that the values calculated with experimental measurements agreed very well. It is seen that there is no need to look for complex potentials to explain the double wells observed in small vibrations in ammonia and similar molecules, and that there will be double wells in small vibrations in all molecules, atomic nuclei, and similar particles with non-zero angular momentum.

Radial Schrodinger equations for spherical symmetric potentials and their solution (general solution)

The SE in three dimensions is given as follows:

  Δψ(r)+2m2 [EV(r)]ψ(r)=0   (1)

Where, E and V are the total and potential energies, respectively, m is the mass or reduced mass of particle. The spherical polar coordinates (r,θ,ϕ) are given as follows:

X=r sin(θ) cos(ϕ),   y=r sin(θ) sin(ϕ),  z=r cos(θ)  

These coordinates appropriate for the symmetry of the problem. The Equation (1), expressed in these coordinates, is as follows:

[2r2+2rr]ψ(r,θ,ϕ)+1r2^L2(θ,ϕ)ψ(r,θ,ϕ)+2m2[EV(r,θ,ϕ)]ψ(r,θ,ϕ)=0   (2)

ˆL2(θ,ϕ)=2θ2+cotg(θ)θ+1sin2(θ)2ϕ2

The potential energy of a particle which moves in a central and spherically symmetric field of force depends only upon the distance r between the particle and the center of force. Thus, the potential energy should be such as V(r,θ,ϕ)=V(r) . Solution of the Equation (2) can be found by the method of separation of variables. To apply this method, it is assumed that the solution is in the form of

Ψ(r,θ,ϕ)=R(r)Y(θ,ϕ)=R(r)|jm >   (3)

in which R(r) is independent of the angles, and Y(θ,ϕ)  and |jm >  are independent of r. By substituting Equation (3) into Equation (2) and rearranging, the following Equation is obtained. In the Equation (3),m is not mass, it is magnetic quantum number.

[2r2+2rr]R(r)+{2m2[EV(r)]Cr2}R(r)=0    (4)

ˆL2(θ,ϕ) Y(θ,ϕ)+C Y(θ,ϕ)=0   (5)

Here, C is a constant. Equation (5) is independent of the total energy E and of the potential energy V(r) therefore, the angular dependence of the wave functions is determined by the property of spherical symmetry, and admissible solutions of Equation (5) are valid for every spherically symmetric system regardless of the special form of the potential function. The solutions of the Equation (5) can be found in any quantum mechanics and mathematical physics text-books and the solutions are known as spherical harmonic functions, Y(θ,ϕ)=Ylμ(θ,ϕ),  where C=l(l+1),l=0,1,2,3,... are positive integer numbers and μ=l,  l+1,...0...+l.  Equation (4) is the radial SE (Schrödinger Equation). Substituting C=l(l+1)  and R(r)=F(r)/r  into Equation (4), the radial wave Equation is obtained as follow:

{d2dr2+2m2[EU(r)]}F(r)=0 ;d2F(r)dr2+[αUe(r)=0   (6)

Here α=2m2E   ; U(r)=V(r)+22ml(l+1)r2   is the effective potential energy, and  Ue(r)=2m2U(r) . here m is mass or reduced mass of particle.

Equation (6) is one dimensional differential equation. The solution of this one-dimensional differential equation has been given in.1,2 The F(r) functions have been found by using the same procedure that is explained in these references. Two of these solutions are given as follows:

F(r)=cosh[k  r]  [A ei G(r)+B  e-iG(r)]  ; F(r)=sinh[k  r]  [A ei G(r)+B  e-iG(r)]  (7)

Here,

For α>Ue(r), (bound state), k=α , G(r)=Ue(r) dr ; [G(r)  real function]. For α>Ue(r),  (unbound state), k=α,  G(r)=Ue(r)  dr .   r1 and  r2  are the roots of the following Equation:

αUe(r)=0  or  EU(r)=0   (8)

In some cases, using the following quantities can provide more conveniences:

d=r2 r1,  (r1< r2);  r0=(r1+ r2)/2;  r1=r0 d/2 ; r2=r0+d/2.

If one takes (rr0)  instead of in the above functions, these can also be used when obtaining the solutions of the Equation (6). The A and B coefficients of the functions are determined by using the boundary and normalization conditions.

In bound states (in the wells), the normalized wave functions are as follows [  is taken as real function]:

Fs(r)=A cos[k r] e±i  G(r) Fa(r)=B sin[k r] e±i  G(r)   (9)

or

Fs(r)=A cos[k (rr0)] e±i  G(rr0) Fa(r)=B sin[k (rr0)] e±i  G(rr0)  (10)

A = B = 2/d=2K/q;  ; (s: symmetric; a: antisymmetric).

The bound state energies are given by the solution of the following Equation:

K [r2(E)r1(E)]=Kd=q ;K=|α|=2 m2|E| .   (11)

Equation (11) is the quantization condition of energy in bound states. For q=2 the ground state (minimum energy) occurs; for q=n π,  (n=1,2,3,...),  the excited states occur. We have symmetric states for odd integer values of n and antisymmetric states for even integer values of n.

Solution of Schrodinger equation in double potential wells

Consider a particle with mass or reduced mass m is in the central potential of V(r) in a coordinate system at the point (0,0) of the coordinate start. The variable r of the potential in this coordinate system is always positive. If the spin of the particle is also considered, the total angular momentum quantum number j should be taken instead of L. Thus, the effective potential is    U(r)=V(r)+b/r2 ; [b=2 j (j+1)/(2m)] . This effective potential is usually a parabolic function in the bound states. In the bound states, the total energy is always negative and consequently the effective potential is also negative. Therefore,U(r)<0 should be in the bound states. When mass m vibrates in this effective potential, the term b of the potential creates an obstacle that tries to prevent vibration motion. This potential comes from the rotation of the mass m, that is, from the centrifugal motion. If there is no rotation, this term is zero. The solution of the Equation U(r)=E   or   |U(r)|=E  are r1, r2,r3 and  r4  values, depending on E. If the values (r3 and  r4)  are real and non-zero, there is a potential barrier in the potential well. If this Equation is solved at a point r=r0 , these roots are written also as follows: r1=r0d1/2 and r2=r0+d1/2 and r3=r0d3/2  and r4=r0d3/2 . Here d1=(r2r1),d3=(r4r3) and r0=(r1+r2)/2=(r3+r4)/2 . If the origin of the coordinate system is taken as the point r0 , these are r1=d1/2  and  r2=d1/2  and r3=d3/2 and r4=d3/2 . The points r1 and  r2,  and  r3  and  r4  are the classic turning points of the U(r)  potential. Since U(r1)=U(r2)  and  U(r3)=U(r4)  are equal at the potential of the classical turning points. Thus, the following Equations can be written:

U(d1/2)+U(+d1/2)=2E U(d3/2)+U(+d3/2)=2 E Since  E= mh q2/d2i(E)  ,  (  mh=22 m ) .

these Equations can also be written as follows:

U(d1/2)+U(+d1+2)=2 mh  q2/d2i(E) U(d3/2)+U(+d3+2)=2 mh  q2/d23(E)  

The solution of these two Equations has the same energy. It is therefore sufficient to solve one of these two Equations to find the energy values. When these Equations cannot be solved analytically, numerical solutions are made, and energy values are found. When one of these two Equations is solved, two energies based on q are obtained. One of these energies (+) and the other (-) becomes and their absolute values are equal. The (-) sign indicates that the particle is bound. For q=2 the ground state (minimum energy) occurs; for q=n π,  (n=1,2,3,...),  the excited states occur. We have symmetric states for odd integer values of  and antisymmetric states for even integer values of . This problem is useful in some cases if it is solved in two wells.

Conversion of potential into two parts (double well)

Solutions become easier when you divide a given potential into two parts. This separation process will be given here. If the potential is given as V(r)=V0(r)V00,[V0(r)>0  and  V00>  0], the effective potential is U(r)=V0(r)V00+br2<0  in the bound states. Here, V00  is the depth of the potential well. Let us find the maximum and minimum values of this effective potential U(r) et the roots of the Equation U'(r)=0,   rm1  and  rm2  be.  r0=(rm1+rm1)/2  is the point where the potential receives the smallest values U(rm1)  and  U(rm2)  and the largest value U(r0) . Let U0=U(r0)  V00 Thus U(r)=V0(r)U+br2<0 can be written. By solving this U(r)  potential directly, energy values and wave functions can be found. However, if this potential is divided into two parts with an obstacle in the middle, there may be some convenience. The obstacle in the two potential wells comes from rotational energy and the potential [V0(r)U0] . Therefore, the U(r)  potential can be written as the sum of two parts as follows:

U(r)=V0(r)U0+br2=Uw(r)+Ub(r) ;[Uw(r)=V0(r)U0 ;  Ub(r)=br2]  (12)

Here, the Uw(r) potential is the vibration part of the U(r)  potential, and the Ub(r)  potential is total of the rotational and the other obstacle potential parts of the potential U(r) .U0 is the depth of the potential well. If the coordinate start is taken at the point (r0,U0)  in this new coordinate system, Ub(r)=br2  and Uw(r)=V0(r) . Thus, the effective potential is written as follows:

U(r)=V0(r)+br2=Uw(r)+Ub(r) ;[Uw(r)=V0(r) ;  Ub(r)=br2]   (13)

The graph of this potential is shown in Figure 1. (Shape of the U(r) function (r0,U0) in the coordinate system). In this way, three domains I, II, III are obtained. Thus, by solving the Equation (13), E energy values are found.

Figure 1 The plot of the potential U(r) in the form of two wells; the points r1,r2,r3,r4 are classic turning points.

Solution of the equation of [U(r)=Eq]

The functions Uw(r)   and    Ub(r) are symmetrical functions according to point r0 . The Ub(r)  function is an obstacle function located in the midpoint of the well Uw(r)  function. The quantities (r1,r2,r3,r4) that are the solution of the Equation U(r)=E are depending on r0 . As seen in Figure 1, the roots of the Equation, U(r)=E  are (r1, r2, r3, r4) and the roots of Ub(r)=E  are (r3 , r4), the roots of Uw(r)=E are (r1 , r2) . From there, the following values are obtained:

r1+r22=r3+r42=0 ; d1=r3r1 ; d2=r2r4 ; d1=d2 ; d3=r4r3 ;  d=r2r1

[d1, d2, d3] are respectively the widths of the region (I,II,III) . Since d1=d2 , it is sufficient to make a solution in one of the regions (I) and (II). Particle is unbound in the region , it cannot remain in this area continuously, it can pass from region II to region I or from region I to region II by tunneling with equal probability. Here the probability of passing coefficient is calculated.

Example: Three axial deformed harmonic oscillator potential (anisotropic harmonic oscillator potential) (Nilson model in the nuclear physics)

Effective potential

The nucleus is assumed to have a spherical shape in the shell model. Therefore, particles move in a spherically symmetric potential. There are, however, convincing arguments that nuclei with the neutron and proton numbers sufficiently far from the magic numbers have no spherical symmetry ellipsoidal shapes. In this case, it is said that the deformed shell model. In deformed shell model calculations, it is used the three-dimensional anisotropic harmonic oscillator potential which is given as follows:

V0(x,y,z)=12μ(ω2xx2+ω2yy2+ω2ZZ2)  (14)

Here,μ is mass or reduced mass. In the case of deformed nuclei, it is generally restricted to axially symmetric nuclei and it taken the z -axis as symmetry axis. So, it is accepted ωX=ωy=ωωz  in the anisotropic harmonic oscillator potential. The motion of a particle in an axially symmetric potential, with additional symmetry plane, perpendicular to symmetry axis was described by Nilsson. The no-spherical nuclei have the shape of an ellipsoid of revolution. It is, however, possible that some transitional nuclei have shapes of a three-axial ellipsoid. It is also possible that the shapes of excited states differ from the ground state shapes and that some exited states have three axial ellipsoidal forms. In the three axial cases, ωXωyωz . The no-axial shape is characterized by two parameters ε and γ . For ε >0,  γ=00  situation corresponds to the axially symmetric prolate ellipsoid,γ=600 corresponds to the oblate ellipsoid. When γ00 and γ600 , the ellipsoid has no axial symmetry, and the projection quantum number of the total angular momentum on any axis is not one conserved quantity. The angular frequencies ωx,ωy,ωz relate to the deformation parameters ε and γ by the following expressions:

ωx=ω0(ε,γ)[123ε cos(γ+2π3)] ;ωy=ω0(ε,γ)[123ε cos(γ+2π3)] ωz=ω0(ε,γ)[123ε cos(γ)]   (15)

If it is required a constant volume as deformation changes, it needs:

ωxωyωz=ω300   (16)

From Equation (16), we get the following value:

ω0(ε,γ)=3ω00[27=9ε22ε3 cos(3γ)]1/3   (17)

As can be seen from Equation (17), if ε=0,  isotropic state is obtained. Let us express the potential given in Equation (14) the following spherical coordinates:

x= r sin(θ)  cos(ϕ),    y=r  sin(θ)sin(ϕ),  z=r  cos(θ)   (18)

If the potential given in Equation (14) is calculated by considering Equations (15), (16) and (17), the following function is obtained:

V0(r,ε,γ)=12μω200r2[A(ε,γ)  sin2(θ)  cos2(ϕ)+B(ε,γ)  sin2(ϕ)  sin2(ϕ)+C(ε,γ)  cos2(θ)]  (19)

A(ε,γ)=[3+2ε sin(π6+γ)]2[27=9ε22ε3 cos(3γ)]2/3; B(ε,γ)=[3+2ε sin(π6γ)]2[279ε22ε3 cos(3γ)]2/3; C(ε,γ)=[32ε  cos(γ)]2[279ε22ε3 cos(3γ)]2/3;   (20)

β2=A(ε,γ) sin2(θ)  cos2(ϕ)+B(ε,γ) sin2(θ) sin2(ϕ)+C(ε,γ)  cos2(θ)  

 β2=A(ε,γ) [1 cos2(θ)]  cos2(ϕ)+B(ε,γ) [1 cos2(θ)][1 cos2(θ)]+C(ε,γ)  cos2(θ)  

β2=B(ε,γ) [C(ε,γ)B (ε,γ){A(ε,γ)B(ε,γ)}  cos2(ϕ)] cos2(θ)+[A(ε,γ)B(ε,γ)]  cos2(θ)  (21)

If γ is exceedingly small, then sin(γ)0  and AB (symmetric ellipsoid form) can be taken. Thus,  β2 can be taken as follows:

 β2=B(ε,γ)+ [C(ε,γ)B (ε,γ)] cos2(θ)=B(ε,γ)+[C(ε,γ)B(ε,γ)][13+234π5Y20]  (22)

Y20  is spherical harmonic function. Thus, the anisotropic harmonic oscillator potential becomes as follows:

V0(r,ε,γ)=12μω200r2β2(ε,γ)   (23)

With this potential, the effective potential  U(r,ε,γ)    is obtained as follows:

U(r,ε,γ)=V0(r,ε,γ)+22μr2j(j+1)=12μω200r2β2(ε,γ)+22μr2j(j+1)  (24)

Here, ω00 is the isotropic oscillator angular frequency and total angular momentum quantum number. The Coulomb potential must be added to the potential given in Equation (24) when the charged particle levels are calculated. The Coulomb potential in the spherical case, neglecting the effect of the surface, is as follows:

Vc(r)=(Z1) e2r{3 r2 R012(rR0)2  ,    for   rR01                          ,     for   r>R0  }

Here,R0 is the radius of the spherical nucleus and Z is the charge number. Thus, in the nucleus,  rR0 , we have as follows:

Vc(r)=bc+ac r2  ; [ac= (Z1)e22 R30 ,   bc=3 (Z1)e22 R0 ]   (25)

In the quadratic deformed case, the Coulomb potential is obtained as follows:

Vc(r)=3(Z1)e22R0{8.97233.3241  ε+8.142351.5+ε+acr2,    for     rR0}  

Vc(r)=(Z1)e2R0{R0r4.761421.58717  ε+3.887681.5+ε,    for     r>R0}  

Because in the nucleus rR0, in the case quadratic, the Coulomb potential can be rewritten as follows:

Vc(r)=bc(ε)+ac  r2 ;

[ac=(Z1)e22  R30,  bc (ε)=3(Z1)e22  R0(8.97233.3241  ε+8.142351.5+ε)   (26)

It is seen that for  ε=0 , Equation (26) is equal to Equation (25). On the other hand, the total wave function  is ψ(r,θϕ)=R(r)|ljm>=F(r)r|ljm> and the radial SE is written as follows:

d2F(r)dr2|ljm>+2μ2[EU(r,ε,γ)]F(r)|ljm>=0 ;d2F(r)dr2|ljm>+2μ2F(r)[EU(r,ε,γ)]|ljm>=0   (27)

In Equation (27), [EU(r,ε,γ)]|ljm> is calculated as follows:

[EU(r,ε,λ)]|ljm> =E|ljm>U(r,ε,γ)|ljm>

U(r,ε,γ)|ljm> =[12 μ ω200r2 β2(ε,γ)+22 μ r2j(j+1)]|ljm>

β2(ε,γ)]|ljm> =β2|ljm>={B(ε,γ)+[C(ε,γ)B(ε,γ)][13+234π5Y20]}|ljm>  (28)

β2(ε,γ)]|ljm> = β2|ljm>={B(ε,γ)+[C(ε,γ)B(ε,γ)]cos2(θ)} |ljm>

If we calculate Y20|ljm =a20|ljm  in Equation (28), by the Wigner-Eckart theorem, we have found the following value:

a20(l,j,m)π2l+1j+j23m22j(j+1)=a20

Thus, β2(ε,γ,a20)  are written as follows:

β2(ε,γ,a20)=B(ε,γ)+[C(ε,γ)B(ε,γ)][13+234π5a20]   (29)

So, we have found the effective potential for anisotropic harmonic oscillator as follows.

U(r;ε,γ,a20)=12μω200β2(ε,γ,a00)r2+22μr2j(j+1)=ar2+br2=U(r)  (30)

a=10μω200β2(ε,γ,a20)=12μω2;b=22μj(j+1);ω2=ω200β2(ε,γ,a20)  (31)

In the case of electric charged particle, the Coulomb potential should be also added to this effective potential.

Solution of the equation of  [U(r)=Eq]

Consider  Uw(r)=a r2  and Ub(r)=22 μ (j+1)r2=br2 , [b=mh j (j+1) , mh=22 μ ].  Thus, according to (30), we have:

U(r)=V0(r)+ br2=Uw(r)+Ub(r) ;     [ Uw(r)= V0(r)=a r2 ; Ub(r)= br2] .

Solution of the Equation U(r)=E  gives the following values:

r1=Eq+E2q4 a b2 a ;  r2=Eq+E2q4 a b2 a  ;   r3=EqE2q4 a b2 a  ;  r4=EqE2q4 a b2 a .

r1+r22=r3+r42=r0=0  ;  d1=r3r1  ;  d2=r2r4 ;  d1=d2  ; d3=r4r3 ;  d=r2r1 .

Now, we will solve this problem in three cases as follows.

Solution of the case Eq>Ub(r)

In this case, the following equation can be written according to the quantization condition of energy:

K d=Eq  or  K2d2=E2q  ;  [K=2 μ Eq2]

The following energy value is obtained from the solution of this equation.

Eq=a 2q22 2 μ 2q28 μ b  ;  [Eq>Ub(r)]  (32)

If the energy Eq  does not depend on the angular momentum quantum number j, i.e., rotation, energy is purely vibrational energy. In this case, b=0  and  Eq=12 ω .

Solution of the case  Eq<Ub(r)

In this case, since  d1=d2  , equal energy values are obtained in (I) and (II) regions. So, the following equation can be written according to the quantization condition of energy:

K d1=Eq  or  K2d21=E2q  ;  [K=2 μ Eq2]

The following energy values are obtained from the solution of this equation.

E(1)q=a μ (4 b μ+2q2)+δ(a,b,q)μ ;E(2)q=a μ (4 b μ+2q2)δ(a,b,q)μ   (33)

δ=22 a2μ3(2 b μ+2q2) 

If the values of b are put in place, the following values depending on (a, j, q) are obtained:

Eq1(a,j,q)=a 2(2j+2j2+q2)μ+δμ ; Eq2(a,j,q)=a 2(2j+2j2+q2)μδμ . (34)

δ(a,j,q)=2a2μj(1+j)(j+j2+q2)  

Then, in case  Eq<Ub(r) , there are two equal energy values in regions (I) and (II). As seen in Figure 1, the Ub(r)  barrier potential located between (I) and (II) potential wells divides the energy of the particle into two. While the particle is oscillating in these wells, when the particle reaches the r3 (or r4) point, some of its energy passes from the III region to the II (or I) region by tunneling, and some of it is reflected from the r3 (or r4) point. This transition is equally likely for both parties. (This passing probability will be calculated below). Thus, the potential barrier divides the energy of the particle in two. The rotational potential due to angular momentum always splits the energy into two parts. This phenomenon may be a way to find the angular momentum of a particle. When j=0,(δ=0) in (34), there is only one energy. So, the  Ub(r)   barrier cuts a single energy into two parts. These double energy splits are observed at small vibrations in some molecules such as ammonia. Many double wells are proposed to explain these energy splits, although there is no need for them. Because this energy splitting occurs in small vibrations for all particles with angular momentum.

Solution of the case Eq=U(r) , [In one potential well]

We consider the effective potential given here as a whole. We will solve the two wells at the bottom of the potential well in general, without considering them separately.

U(r)=  V0(r)+ br2=Uw(r)+Ub(r) ;   [ Uw(r)= V0(r)  ; Ub(r)= br2  ;  V0(r)=a r2]

Solution of the Equation  U(r)=E  gives the following r values:

r1=Eq+E2q4 a b2 a ;  r2=Eq+E2q4 a b2 a  ;  r3=EqE2q4 a b2 a ;  r4=EqE2q4 a b2 a ;

d1=r2r1  ;  d3=r4r3 .

Positive root of Equation d21 [U(r1)+U(r2)]=2 mh q2  is Eq1=a  mh q22 mh q24 b=q2   ω 4 q24 j (j+1)  .

Positive root of Equation d23 [U(r3)+U(r4)]=2 mh q2  is Eq3=a  mh q22 mh q24 b=q2   ω 4 q24 j (j+1)  .

From here it is seen that Eq1=Eq3 . Since the particle is not bound in zone so energy is obtained as follows.

Eq(q,j)=a  mh q22 mh q24 b=q2   ω 4 q24 j (j+1)   (35)

It is seen that the energy of (32) and the energy of (35) are the same for  j=0 . We have for  q=2,   the minimum (ground) state energy; for q=n π,  (n=1,2,3...)   the exited state energies. We have symmetric states for odd integer values of n; antisymmetric states for even integer values of .

Here the solutions are made for the potential V0(r)=a r2  and all solutions could be done analytically. If the potential is not a potential that can be solved analytically (as Saxon-Wood potential, trigonometric potentials etc.), numerical solutions can be made in the same way.

Finding wave functions

If the potential  Uw(r)   potential is an isotropic harmonic oscillator potential, therefore, the mass or reduced mass m in zone (I) makes a harmonic motion. If there were no (III) barriers, there would be only one energy value. So, the energy value would be corrupt. With such a two-well solution, corruption is eliminated. Therefore, total energy would be 32 or (35) if there were not the Ub(r)   obstacle at the point r0 . According to the function (10), the radial normalized wave functions can be written as follows:

Q(r)=m1|Uw(r)| dr=Q(r) ;[m1=2 m2=2 m ]

 (36)

For the state of Eq , the independent of time and time dependent normalized wave functions are as follows, respectively:

Fs  (r)=A cos [K r] e±i Q(r)  ;

Fa (r)= B sin [K r] e±i Q(r) .

Fs(r,t)=cos[K r]e±i Q(r)e i Eq t ; Fa(r,t)=sin[K r]e±i Q(r)e i Eq t . (37)

A=B=2 K/q  ,  K=2 m2Eq=m1Eq  . 

The independent of time and time-dependent total normalized wave functions are as follows, respectively:

ψs(r,θ,ϕ)=R(r)|jm>=Fs(r)r |jm>;  ψa(r,θ,ϕ)=R(r)|jm>=Fa(r)r |jm>   (38)

ψa(r,θ,ϕ,t)=R(r)|jm >=Fa(r)r |jm >e i Eq t; ψs(r,θ,ϕ,t)=R(r)| jm>=Fs(r)r | jm> i Eq t

Let us consider a general solution of the type of time-depending functions:

ψ(r,t)=12{ψs(r)ei Est/+ψa(r)ei Eat/}  (39)

(a: antisymmetric; s: symmetric). Here, both states, symmetric and antisymmetric, are equally probable. Let us calculate the probability density of presence as follows:

ρ=ψ*(r,t) ψ(r,t)=12{ψ2s+ψ2a+2 ψaψscos[(EaEs)t/]}   (40)

If the wave functions of the energy states Eq1 and  Eq2  given in the formulas (34) are ψq1(r) and ψq2(r)  , respectively, and the general wavefunction and the probability density of presence will be as follows:

ψ(r,t)=12{ψq1(r)ei Eq1t/+ψq2(r)ei Eq2t/}
ρ=ψ*(r,t) ψ(r,t)=12{ψ2q1+ψ2q2+2 ψq1ψq2cos[(Eq2Eq1)t/]}

When the cosine is equal to 1, we have ρ=12(ψq1+ψq2)2, and this corresponds to a state where the probability of finding the particle in domain I is maximum. When the cosine is equal to -1, we have ρ=12(ψq2ψq1)2, and this corresponds to a state where the probability of finding the particle in domain I is minimum. The expression (39) and (40) must be interpreted by saying that it is a state where particle oscillates from the left bowl (domain I) to the right bowl (domain II). The frequency of this oscillation is  f=(Eq2Eq1)/h. To perform such an oscillation corresponding to the energy variation (Eq2Eq1 ), the particle must receive energy from the outside, for example by placing it in an electromagnetic field having the frequency f. Such an oscillation is not possible classically because the energy supplied (Eq2Eq1)  is insufficient for the particle to cross over the hump of the potential Ub . But, according to quantum mechanics, by tunneling through the III region, these oscillations are possible. It is observed similar states in ammonia  (NH3) , and similar molecules which have the shape of a pyramid. This is called rotational symmetry. If  J=0  , there is one energy value and one wave function; so, there is no energy splitting. If  J0  , there are always two energies and two wave functions; so, there is an energy splitting.

Calculation of the transmission coefficient through the zone (III)

The particle is unbound state in the region (III). From the solution of the  [Ub(r)=Eq];   Equation,r3 and r4 values depending on  Eq  are obtained. The solution to this Equation (at the point r0 ) gives the following values r3  and  r4 : r3=r0d3/2  and  r4=r0+d3/2  . From here, the width of the obstacle d3  is found: d3=r4r3 . The energy   Eq  is found by the Equation (33). In the region III,Eq<Ub(r), (unbound state), thus the particle cannot remain stable in zone , it can pass from region II to region I or from region I to region II by tunneling with equal probability. Here the probability of passing coefficient is calculated. The tunneling probability coefficient (or transmission coefficient) is given by the following formula:3–5

T=2cosh[2 K  d]+cos(2 P)

Here, the width of the potential barrier d, K=m1|E|,m1=2m2  E energy,  Q(r)=m1|U(r)| dr ,U(r)  barrier potential and P=Q(r4)Q(r3) . Here, according to our quantities, these quantities are as follows:

P=2 m2 r 4r3|Ub(r)| dr=Qb(r4)Qb(r3)  ; Qb(r)=m1|Ub(r)| dr  ; K=m1|Eq|  ; d=d3 .

If Qb(r)    is pair,P=0.  If Qb(r)  is odd,P=Real[Qb(r4)Qb(r3)]=0. Thus, if P=0 , the coefficient transmission is obtained as follows:

T=21+cosh[2 K d3] ;and  If   d3 = 0,   T = 1.

In regions (I) and (II), energy satisfies the quantization condition K d1=q . In zone (III), the particle is not bound. But the energy will be equal at r3  and  r4  points and K d3=  quantization condition gets also in the (III) region. Therefore, it is K d1=q=K d3 . So, it is obtained as

T=21+cosh[2 K d3] =21+cosh[2 q]=T(q)  (41)

Numerical calculations

The energy values of some triaxial harmonic oscillator states calculated according to the formula (34) are given in Table 1. In this table, the parameters are taken arbitrarily to see how the energy values vary according to these parameters.

States
|(l)jm>
q = 2

Eq1
ε=0

γ=00

Eq2
ε=0

γ=00

Eq1
ε=0.35

γ=00

Eq2
ε=0.35

γ=00

Eq1
ε=0.35

γ=300

Eq2
ε=0.35

γ=300

f7/2 5/2 

4.30371

4.98456

4.52261

5.23809

4.1478

4.80398

f5/2 5/2

3.36143

5.04564

3.88143

5.82618

3.4523

5.18205

g9/2 5/2 

5.26168

5.64722

5.28032

5.66723

4.92295

5.28368

g7/2 5/2 

4.30371

4.98456

4.51152

5.22525

4.14115

4.79628

d5/2 5/2 

3.36143

5.04564

3.95404

5.93517

3.49732

5.24963

h11/2 5/2 

6.22978

6.48175

6.12706

6.37487

5.7554

5.98818

h9/2 5/2 

5.26168

5.64722

5.29317

5.68102

4.93054

5.29182

i13/2 5/2 

7.20478

7.38356

7.02208

7.19631

6.6188

6.78303

Table 1 Some energy values of the three-axial harmonic oscillator calculated according to (34), (unit h

Application to ammonia molecule

The ammonia molecule consists of one nitrogen and three hydrogen atoms. The effective potential curve becomes as shown in Figure 1. The hydrogen atoms define the orientation of ammonia. If the nitrogen atom is situated on the right side of potential barrier there is a chance that it can overcome the barrier and move to the other side. The movement of nitrogen atom consists of left and right vibrations and a slow drift between left and right zones of the potential. The classical turning points for the ground vibrational state, r 1  and r 3 MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca qGYbWdamaaBaaaleaapeGaaGymaaWdaeqaaOWdbiaabckacaqGHbGa aeOBaiaabsgacaqGGcGaaeOCa8aadaWgaaWcbaWdbiaaiodaa8aabe aaaaa@4041@  or  r 4   and  r 2 MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca qGGcGaaeOCa8aadaWgaaWcbaWdbiaaisdaa8aabeaak8qacaqGGcGa aeiOaiaabggacaqGUbGaaeizaiaabckacaqGGcGaaeOCa8aadaWgaa WcbaWdbiaaikdaa8aabeaaaaa@43AC@ , are indicated as well in Figure 1. Due to tunneling through the potential barrier each vibrational level is split in two symmetrical components. As seen from formula (34), masses are not needed to calculate energies. Masses are within the angular frequency   ω MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca qGGcGaaeiOaiaabM8aaaa@3AA4@ . Therefore, from the Equation (31) a= 1 2 μ ω 2 0 0 β 2 ( ε,γ, a 2 0 )= 1 2 μ ω 2 MathType@MTEF@5@5@+= feaagKart1ev2aaatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca qGHbGaaeypamaalaaabaGaaGymaaqaaiaaikdaaaGaeqiVd0MaeqyY dC3aaWbaaSqabeaacaaIYaaaaOWaaSbaaSqaaiaaicdaaeqaaOWaaS baaSqaaiaaicdaaeqaaOGaeqOSdi2aaWbaaSqabeaacaaIYaaaaOWa aeWaaeaacqaH1oqzcaGGSaGaeq4SdCMaaiilaiaadggadaWgaaWcba GaaGOmaaqabaGcdaWgaaWcbaGaaGimaaqabaaakiaawIcacaGLPaaa cqGH9aqpdaWcaaqaaiaaigdaaeaacaaIYaaaaiabeY7aTjabeM8a3n aaCaaaleqabaGaaGOmaaaaaaa@531B@ , and must be explicitly calculated based on the mass (hence ω). But the mass is also calculated here to explain how the problem is. The masses and total angular momentums of hydrogen and nitrogen atoms are given as follows, respectively.

M H =1.007825 u  ,    J H + = 1 2 + MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca WGnbWdamaaBaaaleaapeGaamisaaWdaeqaaOWdbiabg2da9iaaigda caGGUaGaaGimaiaaicdacaaI3aGaaGioaiaaikdacaaI1aGaaiiOai aadwhacaGGGcGaaiiOaiaacYcacaGGGcGaaiiOaiaacckacaWGkbWd amaaDaaaleaapeGaamisaaWdaeaapeGaey4kaScaaOGaeyypa0ZaaS aaa8aabaWdbiaaigdaa8aabaWdbiaaikdaaaWdamaaCaaaleqabaWd biabgUcaRaaaaaa@4F75@ and  M N =14.003074 u  ,    J N + = 1 + MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca qGGcGaaeyta8aadaWgaaWcbaWdbiaab6eaa8aabeaak8qacqGH9aqp caaIXaGaaGinaiaac6cacaaIWaGaaGimaiaaiodacaaIWaGaaG4nai aaisdacaqGGcGaaeyDaiaabckacaqGGcGaaiilaiaabckacaqGGcGa aeiOaiaabQeapaWaa0baaSqaa8qacaqGobaapaqaa8qacqGHRaWkaa GccqGH9aqpcaaIXaWdamaaCaaaleqabaWdbiabgUcaRaaaaaa@5040@   [ u is atomic unit  ] MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qada WadaWdaeaapeGaaeyDaiaabckacaqGPbGaae4CaiaabckacaqGHbGa aeiDaiaab+gacaqGTbGaaeyAaiaabogacaqGGcGaaeyDaiaab6gaca qGPbGaaeiDaiaabckaaiaawUfacaGLDbaaaaa@49E1@ ;

1 u=931.502 MeV/ c 2   ; c=2.99792458× 10 10 cm/s MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca aIXaGaaeiOaiaabwhacqGH9aqpcaaI5aGaaG4maiaaigdacaGGUaGa aGynaiaaicdacaaIYaGaaeiOaiaab2eacaqGLbGaaeOvaiaac+caca qGJbWdamaaCaaaleqabaWdbiaaikdaaaGccaqGGcGaaeiOaiaacUda caqGGcGaae4yaiabg2da9iaaikdacaGGUaGaaGyoaiaaiMdacaaI3a GaaGyoaiaaikdacaaI0aGaaGynaiaaiIdacqGHxdaTcaaIXaGaaGim a8aadaahaaWcbeqaa8qacaaIXaGaaGimaaaakiaabogacaqGTbGaai 4laiaabohaaaa@5CC9@ ; h=4.13570 × 10 15 ×eV×s   ; MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca qGObGaeyypa0JaaGinaiaac6cacaaIXaGaaG4maiaaiwdacaaI3aGa aGimaiaabckacqGHxdaTcaaIXaGaaGima8aadaahaaWcbeqaa8qacq GHsislcaaIXaGaaGynaaaakiabgEna0kaabwgacaqGwbGaey41aqRa ae4CaiaabckacaqGGcGaaeiOaiaacUdaaaa@509B@

=6.58217 × 10 16 ×eV×s MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qacq WIpecAcqGH9aqpcaaI2aGaaiOlaiaaiwdacaaI4aGaaGOmaiaaigda caaI3aGaaiiOaiabgEna0kaaigdacaaIWaWdamaaCaaaleqabaWdbi abgkHiTiaaigdacaaI2aaaaOGaey41aqRaamyzaiaadAfacqGHxdaT caWGZbaaaa@4CC2@ .

The reduced mass of three hydrogen atoms and one nitrogen atoms is as follows:

m= 3  M H   M N M N +3  M H  u= 3  M H   M N M N +3  M H ×931.502 MeV/ c 2 MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca WGTbGaeyypa0ZaaSaaa8aabaWdbiaaiodacaGGGcGaamyta8aadaWg aaWcbaWdbiaadIeaa8aabeaak8qacaGGGcGaamyta8aadaWgaaWcba Wdbiaad6eaa8aabeaaaOqaa8qacaWGnbWdamaaBaaaleaapeGaamOt aaWdaeqaaOWdbiabgUcaRiaaiodacaGGGcGaamyta8aadaWgaaWcba WdbiaadIeaa8aabeaaaaGcpeGaaiiOaiaadwhacqGH9aqpdaWcaaWd aeaapeGaaG4maiaacckacaWGnbWdamaaBaaaleaapeGaamisaaWdae qaaOWdbiaacckacaWGnbWdamaaBaaaleaapeGaamOtaaWdaeqaaaGc baWdbiaad2eapaWaaSbaaSqaa8qacaWGobaapaqabaGcpeGaey4kaS IaaG4maiaacckacaWGnbWdamaaBaaaleaapeGaamisaaWdaeqaaaaa k8qacqGHxdaTcaaI5aGaaG4maiaaigdacaGGUaGaaGynaiaaicdaca aIYaGaaiiOaiaad2eacaWGLbGaamOvaiaac+cacaWGJbWdamaaCaaa leqabaWdbiaaikdaaaaaaa@6660@ ; m h =   2 2 m =   2 c 2 2 m  c 2 MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca WGTbWdamaaBaaaleaapeGaamiAaaWdaeqaaOWdbiabg2da9maalaaa paqaa8qacaGGGcGaeS4dHG2damaaCaaaleqabaWdbiaaikdaaaaak8 aabaWdbiaaikdacaGGGcGaamyBaaaacqGH9aqpdaWcaaWdaeaapeGa aiiOaiabl+qiO9aadaahaaWcbeqaa8qacaaIYaaaaOGaam4ya8aada ahaaWcbeqaa8qacaaIYaaaaaGcpaqaa8qacaaIYaGaaiiOaiaad2ga caGGGcGaam4ya8aadaahaaWcbeqaa8qacaaIYaaaaaaaaaa@4D7A@ .

The relative total angular momentum of a hydrogen atom and other atoms are as follows:

| 1 1 2 |J1+ 1 2       J= 1 2   ,   3 2 MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qada abdaWdaeaapeGaaGymaiabgkHiTmaalaaapaqaa8qacaaIXaaapaqa a8qacaaIYaaaaaGaay5bSlaawIa7aiabgsMiJkaadQeacqGHKjYOca aIXaGaey4kaSYaaSaaa8aabaWdbiaaigdaa8aabaWdbiaaikdaaaGa aiiOaiaacckacaGGGcGaeyOKH4QaaiiOaiaacckacaGGGcGaamOsai abg2da9maalaaapaqaa8qacaaIXaaapaqaa8qacaaIYaaaaiaaccka caGGGcGaaiilaiaacckacaGGGcWaaSaaa8aabaWdbiaaiodaa8aaba Wdbiaaikdaaaaaaa@58BE@

Since  J= 3 2   MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca qGGcGaaeOsaiabg2da9maalaaapaqaa8qacaaIZaaapaqaa8qacaaI Yaaaaiaabckaaaa@3CEF@  is not suitable for the smallest energy ( for  q=2 ), MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qada qadaWdaeaapeGaaeOzaiaab+gacaqGYbGaaeiOaiaabckacaqGXbGa eyypa0JaaGOmaaGaayjkaiaawMcaaiaacYcaaaa@4133@  it is sufficient to take   J= 1 2 MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca GGGcGaaiiOaiaabQeacqGH9aqpdaWcaaWdaeaapeGaaGymaaWdaeaa peGaaGOmaaaaaaa@3CEF@ . Since  q=2  MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca GGGcGaaeyCaiabg2da9iaaikdacaqGGcaaaa@3C0C@  for the smallest energy state  = 2  MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca GGGcGaaeyCaiaabckacqGH9aqpcaqGGcGaaGOmaiaabckaaaa@3E52@  will be taken here. With these data, the following energy values are found by the formulas (34).

Ground state energy

According to the formulas (34): E q1 ( q, j )= E q2 ( q,j )= E q1 ( 2, 0 )= E q2 ( 2, 0 )= ω MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaGaamyramaaBaaale aaqaaaaaaaaaWdbiaadghacaaIXaaapaqabaGcpeWaaeWaa8aabaWd biaadghacaGGSaGaaiiOaiaadQgaaiaawIcacaGLPaaacqGH9aqpca WGfbWdamaaBaaaleaapeGaamyCaiaaikdaa8aabeaak8qadaqadaWd aeaapeGaamyCaiaacYcacaWGQbaacaGLOaGaayzkaaGaeyypa0Jaam yra8aadaWgaaWcbaWdbiaadghacaaIXaaapaqabaGcpeWaaeWaa8aa baWdbiaaikdacaGGSaGaaiiOaiaaicdaaiaawIcacaGLPaaacqGH9a qpcaWGfbWdamaaBaaaleaapeGaamyCaiaaikdaa8aabeaak8qadaqa daWdaeaapeGaaGOmaiaacYcacaGGGcGaaGimaaGaayjkaiaawMcaai abg2da9iabl+qiOjaacckacqaHjpWDaaa@5E62@ .

According to the formula (35): E q ( q,j )= E q ( 2,   1 2 )= ω MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaGaamyramaaBaaale aaqaaaaaaaaaWdbiaadghaa8aabeaak8qadaqadaWdaeaapeGaamyC aiaacYcacaWGQbaacaGLOaGaayzkaaGaeyypa0Jaamyra8aadaWgaa WcbaWdbiaadghaa8aabeaak8qadaqadaWdaeaapeGaaGOmaiaacYca caGGGcGaaiiOamaalaaapaqaa8qacaaIXaaapaqaa8qacaaIYaaaaa GaayjkaiaawMcaaiabg2da9iabl+qiOjaacckacqaHjpWDaaa@4CDC@

(Since formula (34) gives the energy of the excited states, it is necessary to take  j=0  MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca qGGcGaaeOAaiabg2da9iaaicdacaqGGcaaaa@3C02@  when using this formula when calculating the ground state energy).

Energies of excited states

According to the quantization condition of energy: q=2  MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca qGXbGaeyypa0JaaGOmaiaabckaaaa@3AE8@ for the ground state, q=n π,  ( n=1,2,3... )  MathType@MTEF@5@5@+= feaagKart1ev2aaatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca qGXbGaaeypaiaab6gacaqGGcGaeqiWdaNaaiilaiaabckacaqGGcWa aeWaaeaacaWGUbGaeyypa0JaaGymaiaacYcacaaIYaGaaiilaiaaio dacaGGUaGaaiOlaiaac6caaiaawIcacaGLPaaacaGGGcaaaa@49D9@ for the excited states. The smallest energy (ground state energy) value measured in the ammonia molecule is E 0 =9.813× 10 5  eV MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca qGfbWdamaaBaaaleaapeGaaGimaaWdaeqaaOWdbiabg2da9iaaiMda caGGUaGaaGioaiaaigdacaaIZaGaey41aqRaaGymaiaaicdapaWaaW baaSqabeaapeGaeyOeI0IaaGynaaaakiaabckacaqGLbGaaeOvaaaa @462C@ ; ( frequency=2.3789× 10 10  Hz ) MathType@MTEF@5@5@+= feaagKart1ev2aaatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qada qadaWdaeaapeGaaeOzaiaabkhacaqGLbGaaeyCaiaabwhacaqGLbGa aeOBaiaabogacaqG5bGaeyypa0JaaGOmaiaac6cacaaIZaGaaG4nai aaiIdacaaI5aGaey41aqRaaGymaiaaicdapaWaaWbaaSqabeaapeGa aGymaiaaicdaaaGccaqGGcGaaeisaiaabQhaaiaawIcacaGLPaaaaa a@4EDC@ .6 Some excited energy values calculated by taking this energy value as zero are given in Table 2. In this table, the first and second columns experimental energies; third, fifth and seventh columns q1 and q2 MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca qGXbGaaGymaiaabckacaqGHbGaaeOBaiaabsgacaqGGcGaaeyCaiaa ikdaaaa@3F70@ parameters giving the energy split Eq1 and Eq2 MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca qGfbGaaeyCaiaaigdacaqGGcGaaeyyaiaab6gacaqGKbGaaeiOaiaa bweacaqGXbGaaGOmaaaa@4100@ ; the fourth, sixth and eighth columns are the energies found by the parameters q1 and q2 MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8qaca qGXbGaaGymaiaabckacaqGHbGaaeOBaiaabsgacaqGGcGaaeyCaiaa ikdaaaa@3F70@ , according to the formulas . The q1 and q2 MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaqcaameaaaaaaaaa8 qacaqGXbGaaGymaiaabckacaqGHbGaaeOBaiaabsgacaqGGcGaaeyC aiaaikdaaaa@4039@ values are obtained by solving the equations Eq1=Eexp  and  Eq2=Eexp MathType@MTEF@5@5@+= feaagKart1ev2aqatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr 4rNCHbGeaGqkY=MjYdH8pE0xbbL8F4rqqrFfpeea0xe9Lq=Jc9vqaq pepm0xbba9pwe9Q8fs0=yqaqpepae9pg0FirpepeKkFr0xfr=xfr=x b9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaqcaakeaaaaaaaaa8 qacaqGfbGaaeyCaiaaigdacqGH9aqpcaqGfbGaaeyzaiaabIhacaqG WbGaaeiOaiaabckacaqGHbGaaeOBaiaabsgacaqGGcGaaeiOaiaabw eacaqGXbGaaGOmaiabg2da9iaabweacaqGLbGaaeiEaiaabchaaaa@4D37@ . As can be seen in Table 2, it is understood that the energy is divided into two parts in the small energy states observed in the ammonia molecule. The measured energies and the calculated energies are the same. Very complex double wells are sought to explain these small vibrations. However, if there is angular momentum other than zero, it is possible to observe small vibrations in each potential well. When the angular momentum is different from zero, splitting occurs even in high energy states, but it may not be possible to measure it because the difference between the splitting energy values is very small.

Eexp
(unit cm-1)

Eexp
(unit eV)

γ=0
ε=0.00
q1,q2 

Ecal
(unit eV)

γ=0
ε=0.10
q1,q2 

Ecal
(unit eV)

γ=0
ε=0.20
q1,q2 

Ecal
(unit eV)

0.0

0.0

 

0.0

 

0.0

 

0.0

0.79340

9.813x10-5

2.36603q1

1.22474

9.813x10-5

2.35928

1.22474

9.813x10-5

2.33860

1.22474

9.813x10-5

932.400

0.115324

2351.26

2349.52

0.115324

2345.98

2344.25

0.115324

2329.97

2328.23

0.115324

968.1219

0.119742

2441.30

2439.57

0.119742

2435.83

2434.09

0.119742

2419.20

2417.47

0.119742

1597.50

0.197587

4027.84

4026.11

0.197587

4018.80

4017.07

0.197587

3991.36

3989.63

0.197587

1626.2747

0.201146

4100.37

4098.64

0.201146

4091.17

4089.44

0.201146

4063.24

4061.51

0.201146

1627.3724

0.201282

4103.14

4101.41

0.201282

4093.93

4092.20

0.201282

4065.98

4064.25

0.201282

1882.1775

0.232798

4745.45

4743.72

0.232798

4734.80

4733.07

0.232798

4702.48

4700.74

0.232798

2384.200

0.294890

6010.95

6009.22

0.294890

5997.46

5995.72

0.294890

5956.51

5954.78

0.294890

2540.5243

0.314226

6405.01

6403.28

0.314226

6390.63

6388.90

0.314226

6347.00

6345.27

0.314226

2586.1286

0.319866

6519.97

6518.24

0.319866

6505.34

6503.60

0.319866

6460.92

6459.19

0.319866

2895.5219

0.358133

7299.89

7298.16

0.358133

7283.50

7281.77

0.358133

7233.77

7232.04

0.358133

3189.40

0.394482

8040.70

8038.96

0.394482

8022.65

8020.91

0.394482

7967.87

7966.14

0.394482

3215.90

0.397760

8107.50

8105.76

0.397760

8089.30

8087.56

0.397760

8034.07

8032.33

0.397760

3217.5792

0.397967

8111.73

8110.00

0.397967

8093.52

8091.79

0.397967

8038.26

8036.53

0.397967

3240.1630

0.400761

8168.66

8166.93

0.400761

8150.32

8148.59

0.400761

8094.67

8092.94

0.400761

3241.5983

0.400938

8172.28

8170.55

0.400938

8153.93

8152.20

0.400938

8098.26

8096.53

0.400938

Table 2 Calculated vibrational energies in the double potential well of the ammonia molecule

Conclusion

In previous studies, it has been achieved a simple method for the exact general solution of the radial SE for central potential well without using any approach. In this article, by using this simple procedure, the oscillations through a barrier of arbitrary form central potential for a particle in central potential well of any form was solved without any approach. It has been applied to a barrier of quadratic form potential which is found in the quadratic form of a potential wells. It seems that our results are very compatible because there is not any approach in our solutions whereas there is some approach in classical solutions. Our wave functions and our solutions can be applied to the quantum tunneling of particles through potential barriers, and in the solutions of every problem using molecular, atomic, and nuclear wave functions. In the present study, these wave functions were applied to quantum tunneling in a double square well potential which is available in the ammonia molecule. Here, triaxial ellipsoid shaped potential energy was taken, but similar calculations can be made by taking other double-well potentials. If there is a non-zero angular momentum, that is, rotational motion in a quantum system, there is always a double potential well in the excited states. Conversely, there is a rotation if there are double potential wells in a quantum system. Here, the energies can be calculated and compared with the energies found experimentally by taking another suitable double potential well or by changing the parameter. Such a study may be another research topic. Here we have shown how to calculate the double potential well.

Acknowledgments

We would like to express our sincere gratitude to Özel, Işıl, and Beril Erbil for their help in editing.

Conflicts of interest

The author declares there is no conflict of interest.

References

Creative Commons Attribution License

©2024 Erbil, et al. This is an open access article distributed under the terms of the, which permits unrestricted use, distribution, and build upon your work non-commercially.