O-O2 state-to-state vibrational relaxation and dissociation rates based on quasiclassical calculations

被引：130

作者：

Esposito, Fabrizio ^{[1
]}

Armenise, Iole ^{[1
]}

Capitta, Giulia ^{[1
]}

Capitelli, Mario ^{[1
,2
]}

机构：

[1] IMIP CNR, I-70126 Bari, Italy

[2] Univ Bari, Dept Chem, I-70126 Bari, Italy

来源：

CHEMICAL PHYSICS | 2008年 / 351卷 / 1-3期

关键词：

vibrational energy exchange; rate coefficients; dissociation; atom-molecule collisions; oxygen;

D O I：

10.1016/j.chemphys.2008.04.004

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A complete set of V-T (vibration-translation) relaxation rates and of dissociation coefficients for the system O-O-2 have been obtained by using quasiclassical trajectories on the Varanclas and Pais potential energy surface. The results, averaged on a Boltzmann rotational distribution, cover the whole range of the vibrational ladder and are reproduced in closed form ready to be implemented in state-to-state kinetic models. The accuracy of the results has been tested by comparing them with available experimental and theoretical values (ASI-CAST project is acknowledged). (c) 2008 Elsevier B.V. All rights reserved.

引用

页码：91 / 98

页数：8

共 25 条

[1] VIBRATIONAL-RELAXATION AND DISSOCIATION BEHIND SHOCK-WAVES .1. KINETIC RATE MODELS [J].