Application of the Monte Carlo method to modeling kinetic processes of polyatomic molecules and clusters: II. Kinetics of unimolecular reactions of polyatomic molecules

Citation
Iv. Zhil'Tsova et al., Application of the Monte Carlo method to modeling kinetic processes of polyatomic molecules and clusters: II. Kinetics of unimolecular reactions of polyatomic molecules, KINET CATAL, 42(4), 2001, pp. 435-442
Citations number
17
Categorie Soggetti
Physical Chemistry/Chemical Physics","Chemical Engineering
Journal title
KINETICS AND CATALYSIS
ISSN journal
00231584 → ACNP
Volume
42
Issue
4
Year of publication
2001
Pages
435 - 442
Database
ISI
SICI code
0023-1584(200107/08)42:4<435:AOTMCM>2.0.ZU;2-R
Abstract
The method for statistical modeling of the kinetics of unimolecular decompo sition of polyatomic molecules based on the construction of nonequilibrium functions of the distribution over the energies of the vibrational excitati on of molecules is developed. The rate constants for the two-channel decomp osition of a model molecule depending on temperature and pressure are repor ted. The relaxation characteristics for the dissociation of the model molec ule are determined.