In this study, we obtain the approximate analytical solutions of the radial Schrodinger equation for the New Generalized Morse-Like Potential in arbitrary dimensions by using the Nikiforov Uvarov Method. Energy eigenvalues and corresponding eigenfunction are obtain analytically. The rotational-vibrational energy eigenvalues for some diatomic molecules are computed with the aid of some spectroscopic parameters. The energy equation for some potentials such as Attarctive Radial and Deng-Fan potentials have also been obtained by varying some potential parameters. Our results excellently agree with the already existing literature.
We investigate the dynamics of a rotating Morse wave packet, appropriate for a ro-vibrating diatomic molecule. The coupling between vibrational and rotational degrees of freedom is explicated in real position space as well as in phase space Wigner distribution of a SU(2) coherent state at various dynamically evolved times. We choose the well studied $I_{2}$ molecule with the parameter values in good agrement with experiments. A quantitative measure of the angles of rotations for different angular momenta is also given.
In this paper we present a closed-form expression of the vibrational partition function for the one-dimensional q-deformed Morse potential energy model. Through this function the related thermodynamic functions are derived and studied in terms of the parameters of the model. Specially, we plotted the q-deformed vibrational partition function, and vibrational specific heat for some diatomic molecule systems such as H2, HCl, LiH and CO. The idea of a critical temperature T_{C} is introduced in relation to the specific heat.
The analytic solutions of the spatially-dependent mass Schrodinger equation of diatomic molecules with the centrifugal term l(l+1)/r2 for the generalized q-deformed Morse potential are obtained approximately by means of a parametric generalization of the Nikiforov-Uvarov (NU) method combined with the Pekeris approximation scheme. The energy eigenvalues and the corresponding normalized radial wave functions are calculated in closed form with a physically motivated choice of a reciprocal Morse-like mass function, m(r)=m0/(1-deltae^{-a(r-r_{e})})2, 0<delta<1, where a and r_{e} are the range of th…
This work presents the bound-state spectra of Morse oscillator, which remains one of the oldest important model potentials for molecules. Accurate ro-vibrational energies are obtained by means of a generalized pseudospectral method that offers an optimal, non-uniform discretization of the radial grid. Both s-wave ($\ell=0$) and rotational ($\ell \neq 0$) states for low and high quantum numbers are calculated for four representative diatomic molecules, namely H$_2$, LiH, HCl and CO. First nine states belonging to a maximum of $n, \ell =2$ are computed with good accuracy, along with nine other h…
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…
Exact solutions for vibrational levels of diatomic molecules via the Morse potential are obtained by means of the asymptotic iteration method. It is shown that, the numerical results for the energy eigenvalues of $^{7}Li_{2}$ are all in excellent agreement with the ones obtained before. Without any loss of generality, other states and molecules could be treated in a similar way.
We present modified $\ell$-states of diatomic molecules by solving the radial and angle-dependent parts of the Schrödinger equation for central potentials, such as Morse and Kratzer, plus an exactly solvable angle-dependent potential $V_θ(θ)/r^2$ within the framework of the Nikiforov-Uvarov (NU) method. We emphasize that the contribution which comes from the solution of the Schrödinger equation for the angle-dependent potential modifies the usual angular momentum quantum number $\ell$. We calculate explicitly bound state energies of a number of neutral diatomic molecules composed of a first-ro…
We propose a theoretical scheme for coupling a nanomechanical resonator to a single diatomic molecule via microwave cavity mode of a driven LC resonator. We describe the diatomic molecule by a Morse potential and find the corresponding equations of motion of the hybrid system by using Fokker-Planck formalism. Analytical expressions for the effective frequency and the effective damping of the nanomechanical resonator are obtained. We analyze the ground state cooling of the nanomechanical resonator in presence of the diatomic molecule. The results confirm that presence of the molecule improves t…
We compute the quantum work distribution for a driven Morse oscillator. To this end, we solve the time-dependent dynamics for a scale-invariant process, from which the exact expressions for the transition probabilities are found. Special emphasis is put on the contributions to the work distribution from discrete (bound) and continuous (scattering) parts of the spectrum. The analysis is concluded by comparing the work distribution for the exact Morse potential and the one resulting from a harmonic approximation.
The vibrational motion equations of both homo and hetero-nuclei diatomic molecules are here derived for the first time. A diatomic molecule is first considered as a one dimensional quantum mechanics oscillator. The second and third-order Hamiltonian operators are then formed by substituting the number operator for the quantum number in the corresponding vibrational energy eigenvalues. The expectation values of relative position and linear momentum operators of two oscillating atoms are calculated by solving Heisenbergs equations of motion. Subsequently, the expectation values of potential and …
We obtain the bound-state solutions of the radial Schrödinger equation (SE) with the shifted Deng-Fan (sDF) oscillator potential in the frame of the Nikiforov-Uvarov (NU) method and employing Pekeris-type approximation to deal with the centrifugal term. The analytical expressions for the energy eigenvalues and the corresponding wave functions are obtained in closed form for arbitrary -state. The ro-vibrational energy levels for a few diatomic molecules are also calculated. They are found to be in good agreement with those ones previously obtained by the Morse potential.
We show that a direct connection can be drawn, based on fundamental quantum principles, between the Morse potential, extensively used as an empirical description for the atomic interaction in diatomic molecules, and the harmonic potential. This is conceptually achieved here through a non-additive translation operator, whose action leads to a perfect equivalence between the quantum harmonic oscillator in deformed space and the quantum Morse oscillator in regular space. In this way, our theoretical approach provides a distinctive first principle rationale for anharmonicity, therefore revealing a…
Quantum sensitivity is an important issue in the field of quantum metrology where sub-Planck scale structures play crucial role in the Heisenberg limited measurement. We investigate the mesoscopic superposition structures, particularly for well-known cat-like and compass-like states, in the rotating Morse system where sub-Planck scale structures originate in the dynamics of a suitably constructed SU(2) coherent state. A detail study of the sensitivity analysis reveals that rotational coupling in the vibrational wave packet can be used as a probe to enhance the sensitivity limit in a diatomic m…
In this paper we discuss the Morse potential on a quantum computer. The Morse potential is useful to describe diatomic molecules and has a finite number of bound states which can be measured through spectroscopy. It is also a example of an exactly soluble potential using supersymmetric quantum mechanics. Using the the supersymmetric quantum mechanics formalism one can derive a heirachy of Hamiltonians such that the ground state of the next rung on the heirarchy yeids the first excited state of the hamiltonian below it. Using this method one can determine all the states of the Morse potential b…
We solve the relativistic equations(Klein-Gordon and Dirac equation) via the conventional Nikiforov-Uvarov method. In order to overcome the centrifugal barrier, we employed the well-known Greene and Aldrich approximation scheme. The corresponding normalized eigenfunctions was also obtained in each case. It was shown that in the non-relativistic limits, both energy equations obtained by solving Klein-Gordon and Dirac equations, and wavefunctions reduced to the non-relativisitc energy Equation. The bound state energy eigenvalues for N_2, CO, NO, CH and HCl diatomic molecules were computed for va…
We solve the parametric generalized effective Schrödinger equation with a specific choice of posi-tion-dependent mass function and Morse oscillator potential by means of the Nikiforov-Uvarov (NU) method combined with the Pekeris approximation scheme. All bound-state energies are found explicitly and all corresponding radial wave functions are built analytically. We choose the Weyl or Li and Kuhn ordering for the ambiguity parameters in our numerical work to calculate the energy spectrum for a few and diatomic molecules with arbitrary vibration and rotation quantum numbers and different positio…
Approximate analytical bound state solutions of the radial Schrödinger equation are studied for a two-term diatomic molecular potential in terms of the hypergeometric functions for the cases where $q\geq1$ and $q=0$. The energy eigenvalues and the corresponding normalized wave functions of the Manning-Rosen potential, the 'standard' Hulthén potential and the generalized Morse potential are briefly studied as special cases. It is observed that our analytical results are the same with the ones obtained before.
The effective mass one-dimensional Schrödinger equation for the generalized Morse potential is solved by using Nikiforov-Uvarov method. Energy eigenvalues and corresponding eigenfunctions are computed analytically. The results are also reduced to the case of constant mass. Energy eigenvalues are computed numerically for some diatomic molecules. The results are in agreement with the ones obtained before.
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…
For non-zero $\ell$ values, we present an analytical solution of the radial Schrödinger equation for the rotating Morse potential using the Pekeris approximation within the framework of the Asymptotic Iteration Method. The bound state energy eigenvalues and corresponding wave functions are obtained for a number of diatomic molecules and the results are compared with the findings of the super-symmetry, the hypervirial perturbation, the Nikiforov-Uvarov, the variational, the shifted 1/N and the modified shifted 1/N expansion methods.
The Deng-Fan-Eckart (DFE) potential is as good as the Morse potential in studying atomic interaction in diatomic molecules. By using the improved Pekeris-type approximation, to deal with the centrifugal term, we obtain the bound-state solutions of the radial Schrödinger equation with this adopted molecular model via the Factorization Method. With the energy equation obtained, the thermodynamic properties of some selected diatomic molecules(H2 , CO , and ScN ) were obtained using Poisson summation method.. The unnormalized wave function is also derived. The energy spectrum for a set of diatomic…
Explicit algebraic expressions for the expansion of the vibrational matrix elements in series of matrix elements on the wave functions of the ground vibrational state have been obtained for arbitrary sufficiently differentiable functions of the internuclear distance, arbitrary values v and v', and the potential curves whose ladder operators can be constructed. A diagram technique have been developed for it that consists in: 1) the numeration of the matrix elements by points of the 2D diagram with coordinates (l, k), 2) the drawing arrows between points of this diagram corresponding to the acti…
An algebraic model taking into account the influence of the molecular rotation on the wave functions of vibrational-rotational states of the diatomic molecule using the formalism of the ladder operators and an expansion in a small parameter characterizing the vibrational-rotational interaction have been proposed for the potentials whose the creation and annihilation operators can be constructed. Expressions for the expansion of the wave function of the vibrational-rotational states in a set of wave functions of the rotationless vibrational states have been obtained of the second order in the p…
We consider systems governed by the Gross Pitaevskii equation (GPE) with the Morse potential $V(x)=D(e^{-2ax}-2e^{-ax})$ as the trapping potential. For positive values of the coupling constant $g$ of the cubic term in GPE, we find that the critical value $g_c$ beyond which there are no bound states scales as $D^{3/4}$ (for large $D$). Studying the quantum evolution of wave packets, we observe that for $g<g_c$, the initial wave packet needs a critical momentum for the packet to escape from the potential. For $g>g_c$, on the otherhand, all initial wave packets escape from the potential and the d…
An improved form of the Tietz potential for diatomic molecules is \ discussed in detail within the path integral formalism. The radial Green's function is rigorously constructed in a closed form for different shapes of this potential. For $\left\vert q\right\vert \leq 1,$ and $\frac{1}{2α} \ln \left\vert q\right\vert <r<+\infty $, the energy spectrum and the normalized wave functions of the bound states are derived for the $l$ waves. When the deformation parameter $q$ is $0<\left\vert q\right\vert <1$ or $q>0$% , it is found that the quantization conditions are transcendental equations that re…
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…
In this work, the bound state problem of some diatomic molecules in the Tietz-Wei potential with varying shapes is correctly solved by means of path integrals. Explicit path integration leads to the radial Green's function in closed form for three different shapes of this potential. In each case, the energy equation and the wave functions are obtained from the poles of the radial Green's function and their residues, respectively. Our results prove the importance the optimization parameter $c_{h}$ in the study of this potential which has been completely ignored by the authors of the papers cite…
The pseudoharmonic oscillator potential is studied in non relativistic quantum mechanics with a generalized uncertainty principle characterized by the existence of a minimal length scale. By using a perturbative approach, we analytically compute the correction to the energy spectrum in the first order of the minimal length parameter \b{eta}. We investigate the effect of this fundamental length on the vibration-rotation energy levels of diatomic molecules with this potential function interaction. We explicitly show that the minimal length would have some importance in studying the spectra of di…
Smite: A quasiclassical trajectory (QCT) program for bimolecular collisions and unimolecular dynamics on ab-initio, and machine-learned potential energy surfaces
Belgian Institute for Space Aeronomy (BIRA-IASB)（比利时空间气旋研究所）；Department of Chemistry, KU Leuven（荷语鲁汶大学化学系）
We show that complex Lie algebras (in particular sl(2,C)) provide us with an elegant method for studying the transition from real to complex eigenvalues of a class of non-Hermitian Hamiltonians: complexified Scarf II, generalized Pöschl-Teller, and Morse. The characterizations of these Hamiltonians under the so-called pseudo-Hermiticity are also discussed.
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…
