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Classical dynamical analysis of the vibrational spectra for small polyatomic molecules
Author(s) -
Farantos S. C.,
Llorente J. M. Gomez,
Hahn O.,
Taylor H. S.
Publication year - 1990
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.560382443
Subject(s) - polyatomic ion , molecule , spectral line , physics , computational chemistry , chemical physics , molecular physics , chemistry , quantum mechanics
With the study of three specific molecules, Na 3 (C 2 E″), HCN(X 1 Σ + ), and O 3 (D 1 B 2 ), each showing a distinctly different dynamical behavior at the energies studied, we show how techniques of nonlinear classical mechanics can be applied to simulate low resolution vibrational spectra and to extract the underlying dynamics from them. Particularly the importance of the single unstable periodic orbits in the chaotic regions of phase space is demonstrated.