Research Article  Open Access
Approximate Solutions of Schrodinger Equation with Some Diatomic Molecular Interactions Using NikiforovUvarov Method
Abstract
We used a tool of conventional NikiforovUvarov method to determine bound state solutions of Schrodinger equation with quantum interaction potential called HulthenYukawa inversely quadratic potential (HYIQP). We obtained the energy eigenvalues and the total normalized wave function. We employed HellmannFeynman Theorem (HFT) to compute expectation values , , , and for four different diatomic molecules: hydrogen molecule (H_{2}), lithium hydride molecule (LiH), hydrogen chloride molecule (HCl), and carbon (II) oxide molecule. The resulting energy equation reduces to three wellknown potentials which are as follows: Hulthen potential, Yukawa potential, and inversely quadratic potential. The bound state energies for Hulthen and Yukawa potentials agree with the result reported in existing literature. We obtained the numerical bound state energies of the expectation values by implementing MATLAB algorithm using experimentally determined spectroscopic constant for the different diatomic molecules. We developed mathematica programming to obtain wave function and probability density plots for different orbital angular quantum number.
1. Introduction
The study of diatomic molecules is very significant and applicable in many areas of chemical and physical sciences. The excitation of atoms of some diatomic molecules especially the homonuclear diatomic molecules is the principle used in spectrophotometric technique. Diatomic molecules contains two atoms per molecule and can either be homonuclear if it contains two atoms of the same kind per molecule or be heteronuclear if its contains two atoms of different kind per molecule [1–5]. Bound state solutions of relativistic and nonrelativistic wave equation arouse a lot of interest for decades. Schrodinger wave equations constitute nonrelativistic wave equation while KleinGordon and Dirac equations constitute the relativistic wave equations [6–10]. Bound state solutions predominantly have negative energies because the energy of the particle is less than the maximum potential energy [11]. The quantum interaction potential (HYIQP) can be used to compute the bound state energies for both homonuclear and heteronuclear diatomic molecules. Other potentials have been used in studying bound state solutions like the following: Hulthen, PoschlTeller, Eckart, Coulomb, Hylleraas, pseudoharmonic, and scarf II potentials and many others [6, 12–19]. These potentials are studied with some specific methods and techniques like the following: asymptotic iteration method, NikiforovUvarov method, supersymmetric quantum mechanics approach, formular method, exact quantisation, and many more [19–29]. This article is divided into seven sections. Section 1 is the introduction; Section 2 is the brief introduction of conventional NikiforovUvarov method. In Section 3, we presented the radial solution to Schrodinger wave equation using the proposed potential and obtained both the energy eigenvalue and their corresponding normalized wave function. In Section 4, we have deductions of three wellknown potentials from the proposed potential. The numerical results of two of the potentials are compared to that of existing literature. In Section 5, we applied HFT to compute the expectation values for different diatomic molecules. In Section 6, we present numerical results of the expectation values by implementing MATLAB algorithm. Section 7 gives the analytical solutions of finding the normalization constant using confluent hypergeometric function while Section 8 gives the general conclusion of the article.
The proposed quantum interaction potential is given bywhere is the potential depth, is the adjustable parameter known as the screening parameter. , , and are all spectroscopic constants which are molecular bond length, molecular constant, and potential range, respectively.
Figure 1 shows the graph of quantum interaction potential for various values of the screening parameter which decays exponentially. Meanwhile, Figure 2 shows the graph of individual potentials plotted in the same scale with the quantum interaction potential (HYIQP). From this MATLAB plot, it can be seen that HYIQP is best suitable in describing bound state energies of diatomic molecules. In elementary quantum mechanics, the wave function implicitly described the behaviour of quantum mechanical systems. The developed potential model is used to study the behaviour of four diatomic molecules, namely, hydrogen, carbon (II) oxide, lithium hydride, and hydrogen chloride molecules. The wave function and probability density plots, gotten from mathematica programming as seen in Figures 3–8 for wave function plots and Figure 9 for probability density plots for orbital angular quantum numbers , and 5, respectively, is very significant in investigating the behaviour of diatomic molecules. This plot shows that carbon (II) oxide with maximum peak is very flammable and a highly toxic gas though industrially it is a good reducing agent. Lithium hydride possesses similar characteristic being a toxic and poisonous gas. However, the various plot shows that hydrogen chloride and hydrogen molecules are less reactive as compared to lithium hydride and carbon (II) oxide molecules.
2. Conventional NikiforovUvarov Method
The NU method is based on reducing secondorder linear differential equation to a generalized equation of hypergeometric type [30, 31]. This method provides exact solutions in terms of special orthogonal functions as well as corresponding energy eigenvalues. The NU method is applicable to both relativistic and nonrelativistic equations. With appropriate coordinate transformation the equation can be written as is a polynomial of degree one while and are polynomials of at most degree two.
In order to find the exact solution to (2), we set the wave function as and substituting (3) into (2) reduces (2) into hypergeometric type.where the wave function is defined as the logarithmic derivativewhere is at most polynomial of degree one.
Likewise, the hypergeometric type function in (4) for a fixed is given by the Rodrigue relation is the normalization constant and the weight function ρ(s) satisfies the conditionsuch thatIn order to accomplish the conditions imposed on the weight function , it is necessary that the classical orthogonal polynomials be equal to zero and its derivative be less than zero; that is,Therefore, the function and the parameter required for the NU method are defined as follows:The values in (10) are possible to evaluate if the expression under the square root must be square of polynomials. This is possible, if and only if its discriminant is zero. With this, a new eigenvalue equation becomeswhere is as defined in (8) and, on comparing (11) and (12), we obtain the energy eigenvalues.
3. Radial Solution of Schrodinger Equation
The Schrodinger wave equation is given by Substituting (1) into (13) gives
Equation (14) can only be solved analytically to obtain exact solution if the angular orbital momentum number . However, for (14) can only be solve by using some approximations to the centrifugal term. Greene Aldrich approximation is best suitable for (14).
Let us define Greene Aldrich approximation asSubstituting (15) into (14) with the transformation giveswhere Simplifying (16) further reduced to Comparing (18) to (2) we obtained the following:Then, using (10), the polynomial equation then becomesTo find the value of we consider the discriminant such that Hence, Substituting the values of and into (20), then the four values of are given below. has four solutions and one of the solutions satisfied bound state condition which is is the condition for bound state solution. Using (8) we have it thatsuch that which satisfies the bound state condition. However using (11) Using (12)Equating (25) and (26) gives the resultSubstituting parameters of (17) into (27) givesEquation (28) is the energy for the combined potential.
3.1. Calculation of the Wave Function
By using (5), butthenTaking integral of (32) giveswhich then leads toEquation (34) can further be reduced toThe integration constant is ignored since the final equation is to be expressed in terms of Rodrique relation with normalization constant. Taking exponent of (35) givesEquation (36) gives the first part of the wave function. To determine the second part of the wave function, we first of all calculate the weight function.
3.2. Calculation of Weight Function
Using (7)Substituting the parameters givesIntegrating (38) givesRewriting (39) in its Rodrigue form by making use of (6) givesLet us define standard associated Laguerre polynomial asThen rewriting (40) in terms of (41) gives the second part of the wave function asHence the total wave function is given bySubstituting (17) into (43) reduced it toEquation is the total wave function for the proposed potential. Equation can further be reduced toThe normalized wave function of (44b) is given aswhere the normalization constant is given as , whereThe detail of the analytical solution to the normalization constant is given in Section 7.
4. Deductions from the Proposed Potential
4.1. Hulthen Potential
Setting in (1) results in Hulthen potential given as
The energy of this potential is given as
However , and then (46) becomes
According to Arda and Sever, 2012, the standard Hulthen potential is given by
Setting and in (47a) results in (47b). Equation (47b) is computed from parameters taken from Arda and Sever, 2012 [32], for comparison. However, the adopted parameters are and . Table 18 shows the bound state solution of Hulthen potential of the present work in comparison to other works reported in existing literature.
4.2. Yukawa Potential
Setting in (1) then the potential reduced to Yukawa potential.
The corresponding energy equation for this potential is given as
Equation (49a) can further be simplified as
Hamzavi et al. [33] present the eigenenergy equation for Yukawa potential as Equations (49b) and (49c) are the same with just variation in parameter where
4.3. Inversely Quadratic Potential
Setting in (1) then the potential reduced to inversely quadratic potential. The corresponding energy for this potential is given as
5. HellmannFeynman Theorem
HellmannFeynman theorem (HFT) is commonly used in the calculation of intermolecular forces in molecules [34]. However, in order to engage HFT in calculating the expectation values, one then needs to promote the fixed parameters which appear in the Hamiltonian to be continuous variable in order to ease the mathematical purpose of taking the derivatives. This theorem states that if Hamiltonian for a particular quantum mechanical system is given as a function of some parameters , then let and be the eigenvalues and the eigenfunctions of Hamiltonian , respectively; then However, the Hamiltonian which contains the effective potential can be expressed asLet us recall the energy equation as given in (28).
5.1. Expectation Value of
Substituting into (53) thenTaking the partial derivative of (28) with respect to gives Taking the partial derivative of (54) with respect to givesEquating (56) to (57) gives the expectation values of for different orbital quantum number. Hence,
5.2. Expectation Value of
Taking the partial derivative of (28) with respect to gives Also, taking the partial derivative of (54) with respect to givesEquating (59) to (60) then gives
5.3. Expectation Values for and
Taking the partial derivative of (28) with respect to , this then givesHowever, taking the partial derivative of (54) with respect to givesHence,From the relation , substituting for in (64) givesEquating (62) to (64) gives the expectation value of . Therefore,Also, equating (62) to (65) gives . Thus,
6. Numerical Solutions for the Different Expectation Values
MATLAB algorithm is developed to solve numerically equations (58), (61), (66), and (67) for expectation values of , and , respectively, for the different diatomic molecules. The diatomic molecules considered in this work are hydrogen, lithium hydride, hydrogen chloride, and carbon (ii) oxide. Table 1 is the spectroscopic constant used in the numerical computation of the expectation values. Tables 2–17 show the numerical expectation values of , and , respectively, for the four different diatomic molecules.. These tables show that some of the expectation values increase with an increase in quantum state while some decrease with an increase in quantum state. Tables 2–5 show the expectation values of for the diatomic molecules which decrease with an increase in quantum state for LiH but increase with an increase in quantum state for H_{2}, HCl, and CO, respectively. The expectation value decreases with an increase in quantum state for all the diatomic molecules as shown in Tables 6–9. The expectation value decreases with an increase in quantum state for H_{2} and LiH, respectively, but increases with an increase in quantum state for HCl and CO as shown in Tables 10–13. Finally, the expectation value increases with an increase in quantum state for H_{2} and CO but decreases with an increase in quantum state for LiH and HCl as shown in Tables 14–17, respectively.
