Differential and integral cross sections for the H+O2→OH+O combustion reaction

被引:41
|
作者
Honvault, Pascal
Lin, Shi Ying
Xie, Daiqian
Guo, Hua [1 ]
机构
[1] Univ New Mexico, Dept Chem, Albuquerque, NM 87131 USA
[2] Univ Franche Comte, Inst UTINAM, CNRS, UMR 6213,UFR Sci & Tech, F-25030 Besancon, France
[3] Nanjing Univ, Inst Theoret & Computat Chem, Lab Mesoscop Chem, Sch Chem & Chem Engn, Nanjing 210093, Peoples R China
来源
JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 25期
关键词
D O I
10.1021/jp072904d
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
We present accurate differential and integral cross sections for the H + O-2 -> OH + O reaction obtained on a newly developed ab initio potential energy surface using time-independent and time-dependent quantum mechanical methods. The product angular distributions near the reaction threshold show pronounced forward and backward peaks, reflecting the complex-forming mechanism. However, the asymmetry of these peaks suggests certain nonstatistical behaviors, presumably due to some relatively short-lived resonances. The integral cross section increases monotonically with the collision energy above a reaction threshold.
引用
收藏
页码:5349 / 5352
页数:4
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