Exact S‐wave solution of the trigonometric pöschl‐teller potential

The trigonometric Pöschl‐Teller (PT) potential describes the diatomic molecular vibration. By using the Nikiforov‐Uvarov method, we have obtained the exact analytical s‐wave solutions of the radial Schrödinger equation (SE) for the trigonometric PT potential. The energy eigenvalues and corresponding eigenfunctions are calculated in closed forms. Some numerical results are presented too. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012     

Study of the vibrational characteristics of the homonuclear diatomic nuclear schrödinger equation with a numerov method using a number of empirical potential functions

Many empirical potential energy functions have been modeled to represent the potential energy function of a diatomic molecule along whole range of internuclear distance coordinate, whereby one can determine certain molecular constants. Here we employ various potential functions such as Morse, Rydberg, Varshni(II), Varshni(III), Varshni(VI), Pöschl-Teller, Hulburt-Hirschfelder, Lippincott, Frost-Musulin, Linnet, and Rosen-Morse, and the Numerov method to solve the nuclear Schrödinger equation for F2, as an example of a homonuclear diatomic molecule. Herewith, the vibrational and vibration-rotation energy levels are obtained and excellent accuracy is achieved. The potential of employing the Numerov method in engineering physics computations is emphasized.     

Average energy and quantum similarity of a time dependent quantum system subject to Pöschl–Teller potential

Journal of Mathematical Chemistry - Exact solutions of time-dependent Schrödinger equation in presence of generalized Pöschl–Teller like potential plus oscillator potential are...     

Exact solution of the modified Pöschl–Teller potential in the tridiagonal representation

The Schrödinger equation with the modified Pöschl‐Teller (MPT) potential is studied by working in a complete square integrable basis that supports a tridiagonal matrix representation of the wave operator. The resulting three‐term recursion relation for the expansion coefficients of the wavefunction is presented, and the wavefunctions are expressed in terms of the Jocobi polynomial. The discrete spectrum of the bound states is obtained by diagonalization of the recursion relation. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

The perfect revival time of localized wave packet consisting of superposition of bound states with an arbitrary energy spectrum

A study is made of the long-term evolution of the wave packet, which is initially well localized in a one-dimensional confined potential. The wave packet consists of a linear superposition of bound states with an arbitrary energy spectrum. An exact analytical expression is derived, which predicts all revival times in any time scale. The perfect revival time is also calculated. The Pöschl–Teller oscillator has been considered as a simple example.     

Algebraic approximation to the Franck–Condon factors for the Morse oscillator

An algebraic approach is proposed to calculate the Franck–Condon factors for the Morse potential of diatomic molecules. The Morse oscillator is approximated by means of a fourth-order anharmonic oscillator. In the second-quantized formalism, this anharmonic Hamiltonian is diagonalized by way of the Bogoliubov–Tyablikov transformation. The Franck–Condon factors are estimated using the harmonic frequency equivalent and the recurrence relations for the Franck–Condon factors of the harmonic oscillator. Overlap integrals are shown for three band systems and compared with values calculated with an RKR potential. Excellent agreement is achieved.     

Improved multiparameter exponential-type potential for diatomic molecules

We report an improved multiparameter exponential-type potential (MPETP) energy model for diatomic molecules. It is found that this potential is identical to the Tietz potential in the realm of diatomic molecules. The efficiency of the improved MPETP is clarified by simulating the internuclear interaction potential curve for the A (³Π₁) state of the chlorine monofluoride molecule.     

Vibrational levels and Franck–Condon factors of diatomic molecules via Morse potentials in a box

This work deals with two shortcomings in the use of Morse potentials to describe energy spectra and transitions of diatomic molecules: (1) Morse's well-known “exact” solution for purely vibrational states includes the unphysical region – ∞ < r < 0 of the internuclear separation, and (2) Franck-Condon factors are evaluated in harmonic and anharmonic approximations to the Morse potentials. The method of confining the molecule in a spherical box is developed to obtain (1) purely vibrational energy spectra and eigenvectors of Morse potentials in the physical region 0 ? r < ∞, and (2) the corresponding Franck-Condon factors without any additional approximations. The method is applied to Li₂, N₂, CN, and CO molecules. © 1995 John Wiley & Sons, Inc.     

Supersymmetric Solutions of PT-/non-PT-symmetric and Non-Hermitian Central Potentials via Hamiltonian Hierarchy Method

The supersymmetric solutions of PT-/non-PT-symmetric and non-Hermitian deformed Morse and Pöschl-Teller potentials are obtained by solving the Schrödinger equation. The Hamiltonian hierarchy method is used to get the real energy eigenvalues and corresponding eigenfunctions.     

Modified <Emphasis Type="Italic">ℓ</Emphasis>-states of diatomic molecules subject to central potentials plus an angle-dependent potential

We present modified ?-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 ?. We calculate explicitly bound state energies of a number of neutral diatomic molecules composed of a first-row transition metal and main-group elements for both Morse and Kratzer potentials plus an angle-dependent potential. We also compare the bound state energies for both potentials, taking into account spectroscopic parameters of diatomic molecules and arbitrary values of potential constants.     

Ionization of 1-D model atom in an intense laser field based on asymptotic boundary conditions and symplectic algorithm

In this paper the asymptotic boundary condition (ABC) of 1-D model atom in the intense laser field at the spatial sufficiently far distance is presented using Fourier transformation on the condition that the initial state is local and the atomic potential in the model falls off rapidly. On the basis of this ABC, the symplectic algorithm is developed for computing the model atom in the intense laser field. The ABC and symplectic algorithm are applied to compute the ionization behaviors for 1-D Pöschl–Teller short-range potential. The numerical results illustrate that the ABC and the symplectic algorithm presented are reasonable and effective for 1-D model atom in the intense laser field.     

The rotation‐vibration spectrum of diatomic molecules with the tietz‐hua rotating oscillator

The Tietz‐Hua (TH) potential is one of the very best analytical model potentials for the vibrational energy of diatomic molecules. By using the Nikiforov‐Uvarov method, we have obtained the exact analytical s‐wave solutions of the radial Schrödinger equation for the TH potential. The energy eigenvalues and the corresponding eigenfunctions are calculated in closed forms. Some numerical results for diatomic molecules are also presented. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

Exact supersymmetric solution of Schrödinger equation for central confining potentials by using the Nikiforov–Uvarov method

We present the exact supersymmetric solution of Schrödinger equation with the Morse, Pöschl–Teller and Hulthén potentials by using the Nikiforov–Uvarov method. Eigenfunctions and corresponding energy eigenvalues are calculated for the first six excited states. Results are in good agreement with the ones obtained before.     

Reducedab initio theoretical internuclear potentials of diatomic molecules

Ab initio theoretical ground state potentials of diatomic molecules calculated with the use of the variational CI-MO (configuration interaction method based on molecular orbitals) are analyzed with the use of the RPC (reduced potential curve) method. It is shown on a series of examples that the following statement is true even for inaccurateab initio calculations: in reduced form, the theoretical potential coincides to a high degree of accuracy with the reduced RKR (Rydberg-Klein-Rees) potential calculated from the spectroscopic data. Thus, with the use of the RPC method, even inaccurateab initio calculations (in particular for heavier molecules) may be used for the construction of rather accurate internuclear potentials and hence obtain a practical significance. The statement also holds for excited states if strong perturbations are not present.     

Transition probabilities for the ionization of N2, O2, NO and CO molecules

Franck–Condon factors are presented for the normal and stable isotope-labelled N₂, O₂, NO and CO molecules for transitions to the observed ionized states by using the Rydberg–Klein–Rees (RKR ) potential energy curves of the various electronic states involved. It has been observed that for some transitions, the Franck–Condon factors based on the RKR potential energy curves differ appreciably from those based on the Morse potential function. The effect of isotopic substitution on the transition probabilities is also quite significant in a number of cases.     

Equivalence of the deformed Rosen–Morse potential energy model and Tietz potential energy model

By applying the dissociation energy and the equilibrium bond length for a diatomic molecule as explicit parameters, we generate an improved expression for the deformed Rosen–Morse potential energy model. It is found that the deformed Rosen–Morse potential model and the well-known Tietz potential model are the same empirical potential function for diatomic molecules. With the help of the energy spectrum expression of the deformed Rosen–Morse potential model, we obtain exact closed-form expressions of diatomic anharmonicity constants $\omega _e x_e $ ω e x e and $\omega _e y_e $ ω e y e .     

Equivalence of the empirical shifted Deng–Fan oscillator potential for diatomic molecules

We obtain the bound-state solutions of the radial Schrödinger equation with the shifted Deng–Fan oscillator potential in the frame of the Nikiforov-Uvarov method by employing Pekeris-type approximation to deal with the centrifugal term. The analytical expressions for the energy eigenvalues and the corresponding normalized wave functions are obtained in closed form for arbitrary l-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.     

Potential energy curves of diatomic molecules from the Hill determinant method

The Hill determinant method is shown to be suitable for constructing potential energy curves of diatomic molecules. Both the Dunham and the perturbed Morse oscillator potentials are used to fit spectroscopic data. Results are shown for ionic and covalent molecules.     

Thermodynamic properties of diatomic molecule systems under SO(2,1)‐anharmonic Eckart potential

Due to one of the most representative contributions to the energy in diatomic molecules being the vibrational, we consider the generalized Morse potential (GMP) as a typical interaction for one‐dimensional microscopic systems, which describes local anharmonic effects. From the Eckart potential (EP) model, it is possible to find a connection with the GMP model, as well as obtaining the analytical expression for the energy spectrum because it is based on algebras. This gives the macroscopic properties such as vibrational mean energy U, specific heat C, Helmholtz free energy F, and entropy S for a heteronuclear diatomic system, as well as with the exact partition function and its approximation for the high temperature region. Finally, a comparison is made between the graphs of some thermodynamic functions obtained with the GMP and the Morse potential (MP) for molecules.     

The supersymmetric quantum mechanics theory and Darboux transformation for the Morse oscillator with an approximate rotational term

Anharmonic potentials with a rotational terms are widely used in quantum chemistry of diatomic systems, since they include the influence of centrifugal force on motions of atomic nuclei. For the first time the Taylor-expanded renormalized Morse oscillator is studied within the framework of supersymmetric quantum mechanics theory. The mathematical formalism of supersymmetric quantum mechanics and the Darboux transformation are used to determine the bound states for the Morse anharmonic oscillator with an approximate rotational term. The factorization method has been applied in order to obtain analytical forms of creation and annihilation operators as well as Witten superpotential and isospectral potentials. Moreover, the radial Schrödinger equation with the Darboux potential has been converted into an exactly solvable form of second-order Sturm–Liouville differential equation. To this aim the Darboux transformation has been used. The efficient algebraic approach proposed can be used to solve the Schrödinger equation for other anharmonic exponential potentials with rotational terms.