For any arbitrary values of $n$ and $l$ quantum numbers, we present a simple exact analytical solution of the $D$-dimensional ($D\geq 2$) hyperradial Schr% ödinger equation with the Kratzer and the modified Kratzer potentials within the framework of the exact quantization rule (EQR) method. The exact energy levels $(E_{nl})$ of all the bound-states are easily calculated from this EQR method. The corresponding normalized hyperradial wave functions $% (ψ_{nl}(r))$ are also calculated. The exact energy eigenvalues for these Kratzer-type potentials are calculated numerically for the typical diatomic molecules $LiH,$ $CH,$ $HCl,$ $CO,$ $NO,$ $O_{2},$ $N_{2}$ and $I_{2}$ for various values of $n$ and $l$ quantum numbers. Numerical tests using the energy calculations for the interdimensional degeneracy ($D=2-4$) for $I_{2}, $ $LiH,$ $HCl,$ $O_{2},$ $NO$ and $CO$ are also given. Our results obtained by EQR are in exact agreement with those obtained by other methods.
The study of diatomic molecules plays a central role in the understanding of the chemical bond. For their simplicity, they serve as a model for the study of more complex molecular systems. In this article, we solve the rovibrational Schrödinger equation for diatomic molecules using the Kratzer oscillator, by means of so(2,1) Lie algebra. The energies and bound states for this simple model are obtained through a canonical transformation of the molecular Hamiltonian. The main contribution of the Lie-algebraic approach is that this allows us to reduce the degree of Schrödinger equation, obtaining…
In the present study, the improved screened Kratzer potential (ISKP) is investigated in the presence of external magnetic and Aharanov-Bohm (AB) fields within the framework of non-relativistic quantum mechanics. The Schrodinger equation is solved via the Nikiforov-Uvarov Functional Analysis (NUFA) method and the energy spectra and the corresponding wave function for the ISKP in the presence of external magnetic fields are obtained in a closed form. The obtained energy spectra are used to study three selected diatomic molecules (H2, HCl and LiH). It is observed that the present of the magnetic …
In this study, we apply the parametric Nikiforov-Uvarov method to obtain the bound state solution of Schrodinger wave equation in the presence of Kratzer plus generalized Morse potential (KPGM). The energy eigen equation and the corresponding normalised wave function were obtained in closed form. The resulting energy eigen equation were use to study partition function and other thermodynamic properties such as vibrational mean energy, vibrational specific heat capacity, vibrational mean free energy and vibrational entropy for the proposed potential as applied to lithium hydride diatomic molecu…
Shannon entropy ($S$), Fisher information ($I$) and a measure equivalent to Fisher-Shannon complexity $(C_{IS})$ of a ro-vibrational state of diatomic molecules (O$_2$, O$_2^+$, NO, NO$^+$) with generalized Kratzer potential is analyzed. \emph{Exact} analytical expression of $I_{\rvec}$ is derived for the arbitrary state, whereas the same could be done for $I_{\pvec}$ with $\{n,\ell,m=0\}$ state. It is found that shifting from neutral to the cationic system, $I_{\rvec}$ increases while $S_{\rvec}$ decreases, consistent with the interpretation of a localization in the probability distribution. …
We solve the Schrodinger equation to obtain the energy eigenvalues expression of the screened Kratzer potential (SKP) model. With the energy eigenvalues, we evaluated for the partition function within the framework of superstatistics and extended to study the thermodynamic function for some selected diatomic molecules including HCl, LiH and H2. The modified Dirac delta and uniform distribution comparatively in each case in the absence and the presence of the deformation parameter were considered.
The spectrum of r-1 and r-2 type potentials of diatomic molecules in radial Schrodinger equation are calculated by using the formalism of asymptotic iteration method. The alternative method is used to solve eigenvalues and eigenfunctions of Mie potential, Kratzer-Fues potential, Coulomb potential, and Pseudoharmonic potential by determining the $α, β, γ$ and $σ$ parameters.
The Kratzer's potential $V(r)=g_{1}/r^{2}-g_{2}/r$ is studied in quantum mechanics with a generalized uncertainty principle, which includes a minimal length $\left( ΔX\right) _{\min}=\hbar\sqrt{5β}$. In momentum representation, the Schrödinger equation is a generalized Heun's differential equation, which reduces to a hypergeometric and to a Heun's equations in special cases. We explicitly show that the presence of this finite length regularizes the potential in the range of the coupling constant $g_{1}$ where the corresponding Hamiltonian is not self-adjoint. In coordinate space, we perturbati…
In this research article, thermal properties of energy dependent Kratzer potential (EDKP) for CO diatomic molecule is presented. The non-relativistic energy spectra earlier obtained by Ikot et al. [7] for EDKP was utilized to numerically obtain the partition function. This partition function was then used to obtain the thermal properties (such specific heat capacity, entropy, mean energy and Helmholtz free energy) of this system numerically for negative and positive values of the energy slope parameter respectively. It is observed that the energy slope parameter regulates the behavior of the s…
In this study, we obtain the approximate analytical solutions of the radial Schrödinger equation for the Deng-Fan diatomic molecular potential by using exact quantization rule approach. The wave functions have been expressed by hypergeometric functions via the functional analysis approach. An extension to rotational-vibrational energy eigenvalues of some diatomic molecules are also presented. It is shown that the calculated energy levels are in good agreement with the ones obtained previously $E_{n\ell}-D$ (shifted Deng-Fan).
Confinement effects of Aharonov-Bohm (AB) flux and magnetic fields with topological defect on CO diatomic molecule modeled by screened modified Kratzer potential is investigated in this paper. The all-encompassing effects of the fields and topological defect result in a strongly repulsive system. We discover that the collective effect of the fields and defect is intense than the lone and dual effect and consequently there is a substantial shift in the bound state energy of the system. We also find that to sustain a low-energy medium for the molecule modeled by SMKP, the topological defect and …
The approximate bound state solutions of the Schrodinger equation with shifted Deng-Fan potential was obtained via proper quantization rule. The energy spectra for the homogenous diatomic molecules (H2, I2); the heterogeneous diatomic molecules (CO, HCl, LiH); the neutral transition metal hydrides (ScH, TiH, VH, CrH); the transition-metal lithide (CuLi); the transition-metal carbides (TiC, NiC); the transition- metal nitrite (ScN) and the transition-metal fluoride (ScF) were calculated. By applying Hellmann-Feynman theorem, the expression for the expectation values of the square of inverse of …
Spectroscopic techniques are very essential tools in studying electronic structures, spectroscopic constants and energetic properties of diatomic molecules. These techniques are also required for parametrization of new method based on theoretical analysis and computational calculations. In this research, we apply the proper quantization rule in spectroscopic study of some diatomic molecules by solving the Schrödinger equation with two solvable quantum molecular systems-Tietz-Wei and shifted Deng-Fan potential models for their approximate nonrelativistic energy states via an appropriate approxi…
We review the essentials of the formalism of quantum mechanics based on a deformed Heisenbeg algebra, leading to the existence of a minimal length scale. We compute in this context, the energy spectra of the pseudoharmonic oscillator and Kratzer potentials by using a perturbative approach. We derive the molecular constants, which characterize the vibration--rotation energy levels of diatomic molecules, and investigate the effect of the minimal length on each of these parameters for both potentials. We confront our result to experimental data for the hydrogen molecule to estimate an order of ma…
The shifted Tietz-Wei (sTW) oscillator is as good as traditional Morse potential in simulating the atomic interaction in diatomic molecules. By using the Pekeris-type approximation to deal with the centrifugal term, we obtain the bound-state solutions of the radial Schrödinger equation with this typical molecular model via the exact quantization rule (EQR). The energy spectrum for a set of diatomic molecules ($NO \left(a^4Π_i\right)$, $NO \left(B^2Π_r\right)$, $NO \left(L'^2ϕ\right)$, $NO \left(b^4Σ^{-}\right)$, $ICl\left(X^1Σ_g^{+}\right)$, $ICl\left(A^3Π_1\right)$ and $ICl\left(A'^3Π_2\right…
We analysed the dynamics of the positively charged ions of diatomic molecules (${\rm X_{2}^{+}}$ and ${\rm XY^{+}}$), in which the bond is realised by the single electron. We assumed that the atomic cores separated by the distance $R$ were subjected to the external excitation of the harmonic type with the amplitude $A$ and frequency $Ω$. We found the ground states of ions using the variational approach within the formalism of second quantization (the Wannier function was reproduced by means of Gaussian orbitals). It occurred that, on the account of the highly non-linear dependence of the total…
In weakly bound diatomic molecules, energy levels are closely spaced and thus more susceptible to mixing by magnetic fields than in the constituent atoms. We use this effect to control the strengths of forbidden optical transitions in $^{88}$Sr$_2$ over 5 orders of magnitude with modest fields by taking advantage of the intercombination-line threshold. The physics behind this remarkable tunability is accurately explained with both a simple model and quantum chemistry calculations, and suggests new possibilities for molecular clocks. We show how mixed quantization in an optical lattice can simp…
