A NONLINEAR HAMILTONIAN DESCRIBING THE ROVIBRATIONAL STATES OF DIATOMIC-MOLECULES

Citation
M. Molski et J. Konarski, A NONLINEAR HAMILTONIAN DESCRIBING THE ROVIBRATIONAL STATES OF DIATOMIC-MOLECULES, Theoretica Chimica Acta, 85(5), 1993, pp. 325-334
Citations number
35
Categorie Soggetti
Chemistry Physical
Journal title
ISSN journal
00405744
Volume
85
Issue
5
Year of publication
1993
Pages
325 - 334
Database
ISI
SICI code
0040-5744(1993)85:5<325:ANHDTR>2.0.ZU;2-H
Abstract
On the basis of the deformable body model and harmonic potential appro ximation a nonlinear quantum-mechanical Hamiltonian describing rovibra tional states of diatomic molecules has been derived. The obtained for mula is applied in evaluation of molecular constants and for predictio n of rovibrational and rotational spectra of the selected two-atomic s ystems giving quite satisfactory reproduction of the data values using only two molecular and one semiempirical parameters. This additional parameter is responsible for the change of curvature of internuclear p otential in the excited rotational states, and may be viewed as an ind icator of molecular susceptibility to rotation induced dissociation of a molecule.