Issue 43, 2009

Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations

Abstract

By including anharmonicity and Coriolis coupling terms, we have improved our earlier quasi-classical method for vibrational mode analysis in polyatomic species, which was based on a harmonic approach. Because accurate methods have been developed only for diatomic and triatomic systems, the new algorithm was tested against accurate methods for diatomic molecules, and against the semiclassical fast Fourier transform (FFT) method for triatomic species, finding excellent agreement. The new algorithm is designed to be used with dynamics studies based on quasi-classical trajectory (QCT) calculations, and it is general for any polyatomic species.

Graphical abstract: Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations

Article information

Article type
Paper
Submitted
30 Jun 2009
Accepted
28 Aug 2009
First published
19 Sep 2009

Phys. Chem. Chem. Phys., 2009,11, 10157-10164

Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations

J. C. Corchado and J. Espinosa-Garcia, Phys. Chem. Chem. Phys., 2009, 11, 10157 DOI: 10.1039/B912948K

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