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Physical Review A

Model ofncoupled generalized deformed oscillators for vibrations of polyatomic molecules

Dennis Bonatsos A, C. Daskaloyannis

Published Nov 1, 1993• 37 citations
Publisher

Abstract

A generalized deformed oscillator giving the same spectrum as the Morse potential is constructed through the use of quantum-algebraic techniques. The model of n coupled anharmonic oscillators of Iachello and Oss [Phys. Rev. Lett. 66, 2976 (1991)], suitable for the description of vibrational spectra of polyatomic molecules, is subsequently written in terms of such generalized deformed oscillators. In addition to clarifying the relation of the model of Iachello and Oss to other models using coupled oscillators for the description of vibrational molecular spectra, the present formalism allows for the construction of a large class of exactly soluble models with no extra computational effort. As an example, the way of including a coupling of the Darling-Dennison type is shown.

DOI
10.1103/physreva.48.3611

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A generalized deformed oscillator giving the same spectrum as the Morse potential is constructed through the use of quantum-algebraic techniques. The model of n coupled anharmonic oscillators of Iachello and Oss [Phys. Rev. Lett. 66, 2976 (1991)], suitable for the description of vibrational spectra of polyatomic molecules, is subsequently written in terms of such generalized deformed oscillators. In addition to clarifying the relation of the model of Iachello and Oss to other models using coupled oscillators for the description of vibrational molecular spectra, the present formalism allows for the construction of a large class of exactly soluble models with no extra computational effort. As an example, the way of including a coupling of the Darling-Dennison type is shown.
The system of two Q-deformed oscillators coupled so that the total Hamiltonian has the suQ(2) symmetry is proved to be equivalent, to lowest order approximation, to a system of two identical Morse oscillators coupled by the cross-anharmonicity usually used empirically in describing vibrational spectra of triatomic molecules. The symmetry also imposes a connection between the self-anharmonicity of the Morse oscillators and the cross-anharmonicity strength, which can be removed by replacing the Q-oscillators by deformed anharmonic oscillators. The generalization to n oscillators is straightforward. The applicability of the formalism to highly symmetric polyatomic molecules is discussed.
The system of two QQQ-deformed oscillators coupled so that the total Hamiltonian has the suQ_QQ​(2) symmetry is proved to be equivalent, to lowest order approximation, to a system of two identical Morse oscillators coupled by the cross-anharmonicity usually used empirically in describing vibrational spectra of triatomic molecules. The symmetry also imposes a connection between the self-anharmonicity of the Morse oscillators and the cross-anharmonicity strength, which can be removed by replacing the QQQ-oscillators by deformed anharmonic oscillators. The generalization to nnn oscillators is straightforward. The applicability of the formalism to highly symmetric polyatomic molecules is discussed.
In this paper, we consider the one-dimensional anharmonic oscillator, which represents well the anharmonic vibrations in diatomic molecules. For the description of the associate potential we use the Morse potential, which gives a good approximation of the experimentally observed vibrational modes of molecules and hence contributes to the realistic description of the spectrum of diatomic molecules. The generalized and Gaussian coherent states are thus constructed and compared in terms of the localization of the particle in those states. We apply these results to the example of the sodium chloride molecule, 1 H 35 Cl.
By introducing appropriately generalized annihilation and creation operators for oscillators interacting by Morse potentials and generalized coherent states, we have derived the quantal equations of motion for displacements in a one-dimensional chain of Morse oscillators. The equations of motion derived have the same mathematical structures as their classical analogs which have been studied before. Since they are essentially identical in structure, it is possible to infer from the classical studies that the quantal system also would exhibit solitary waves and solitons. It is pointed out in the paper that the formalism used here for anharmonic systems should also be useful for other fields of study related to high amplitude vibrational motions of polyatomic molecules for which the usual normal mode analysis is not suitable.
We model an anharmonic diatomic molecule using deformed creation and annihilation operators such that the energy spectrum generated by a Hamiltonian of the harmonic oscillator's form written in terms of deformed operators is similar to that of a Morse potential. We construct an approximate time evolution operator and evaluate transition probabilities which are compared with those obtained by an expansion in a basis of Morse eigenfunctions. The algebraic results compare favorably with the numerical results.