Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations

Jose C. Corchado; Joaquin Espinosa-Garcia

doi:10.1039/B912948K

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Physical Chemistry Chemical Physics

Issue 43, 2009

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Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations

Jose C. Corchado and Joaquin Espinosa-Garcia

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

DOI: 10.1039/B912948K
Received 30 Jun 2009, Accepted 28 Aug 2009
First published on the web 19 Sep 2009

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Abstract
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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.

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Physical Chemistry Chemical Physics

Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations

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