A vibrational Hamiltonian model for triatomic molecules based on the Kratzer and Poschl Teller potentials | Zendy

Requena Alberto | Zendy; Alacid Mercedes | Zendy; Bastida Adolfo | Zendy; Zúñiga Jośe | Zendy

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A vibrational Hamiltonian model for triatomic molecules based on the Kratzer and Poschl Teller potentials

Author(s) -

Requena Alberto,

Alacid Mercedes,

Bastida Adolfo,

Zúñiga Jośe

Publication year - 1994

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560520117

Subject(s) - triatomic molecule , hamiltonian (control theory) , perturbation (astronomy) , physics , molecule , hamiltonian matrix , quantum mechanics , molecular vibration , chemistry , classical mechanics , atomic physics , eigenvalues and eigenvectors , mathematics , mathematical optimization , symmetric matrix

A Hamiltonian model to describe molecular vibrations of triatomic molecules is proposed. The Hamiltonian is based on the use of the Kratzer potential variable for the stretching motions and a perturbed Poschl Teller potential for the bending one. The perturbation and variational treatments to compute the vibrational energies of this Hamiltonian can be developed using a zero‐order system that includes part of the couplings between the stretching and bending motions. All the matrix elements involved in these calclations can be then evaluated in closed form. A numerical application to the HCN molecule is made. © 1994 John Wiley & Sons, Inc.

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