Classical trajectory study of the reaction between H and HCO

被引：17

作者：

Troe, Juergen

Ushakov, Vladimir

机构：

[1] Univ Gottingen, Inst Phys Chem, D-37077 Gottingen, Germany

[2] Russian Acad Sci, Inst Problems Chem Phys, Chernogolovka 142432, Russia

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 29期

关键词：

D O I：

10.1021/jp0674017

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：

The thermal reaction between H and HCO was studied by classical trajectory calculations on an ab initio potential. The formation of H-2 + CO, the exchange of hydrogen atoms, and nonreactive encounters, proceeding either via direct or via complex-forming pathways, were separated. The reaction H + HCO -> H-2 + CO, with direct and complex-forming components, was found to have a low-pressure rate coefficient of 2.0(+/- 0.15) x 10(-10) cm(3) molecule(-1) s(-1), being nearly independent of temperature between 200 and 1000 K. This value is in agreement with the recent experimental value of 1.83(+/- 0.4) x 10(-10) cm(3) molecule(-1) s(-1). Thermal lifetime distributions of H2CO* complexes formed in the reaction are only weakly temperature dependent due to a compensation of energy and angular momentum effects.

引用

页码：6610 / 6614

页数：5