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

被引:42
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
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
相关论文
共 36 条
[1]   Dynamics of the H+O2 → O+OHchain-branching reaction:: Accurate quantum mechanical and experimental absolute reaction cross sections [J].
Abu Bajeh, M ;
Goldfield, EM ;
Nanf, A ;
Kappel, C ;
Meijer, AJHM ;
Volpp, HR ;
Wolfrum, J .
JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (13) :3359-3364
[2]   Insertion and abstraction pathways in the reaction O(1D2)+H2→OH+H [J].
Aoiz, FJ ;
Bañares, L ;
Castillo, JF ;
Brouard, M ;
Denzer, W ;
Vallance, C ;
Honvault, P ;
Launay, JM ;
Dobbyn, AJ ;
Knowles, PJ .
PHYSICAL REVIEW LETTERS, 2001, 86 (09) :1729-1732
[3]   Quantum effects in the differential cross sections for the insertion reaction N(2D)+H2 -: art. no. 013201 [J].
Balucani, N ;
Cartechini, L ;
Capozza, G ;
Segoloni, E ;
Casavecchia, P ;
Volpi, GG ;
Aoiz, FJ ;
Bañares, L ;
Honvault, P ;
Launay, JM .
PHYSICAL REVIEW LETTERS, 2002, 89 (01)
[4]   Time dependent wave packet and statistical calculations on the H+O2 reaction [J].
Bargueno, Pedro ;
Gonzalez-Lezana, Tomas ;
Larregaray, Pascal ;
Bonnet, Laurent ;
Rayez, Jean Claude .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2007, 9 (09) :1127-1137
[5]   REACTION DYNAMICS OF H+O-2 AT 1.6-EV COLLISION ENERGY [J].
BRONIKOWSKI, MJ ;
ZHANG, R ;
RAKESTRAW, DJ ;
ZARE, RN .
CHEMICAL PHYSICS LETTERS, 1989, 156 (01) :7-13
[6]   Ultracold Li+Li2 collisions:: Bosonic and fermionic cases -: art. no. 033201 [J].
Cvitas, MT ;
Soldán, P ;
Hutson, JM ;
Honvault, P ;
Launay, JM .
PHYSICAL REVIEW LETTERS, 2005, 94 (03)
[7]   Consequences of conical intersections in the H+O-2->OH+O reaction? [J].
Fei, RA ;
Zheng, XS ;
Hall, GE .
JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (14) :2541-2545
[8]   Time-dependent quantum mechanical calculations on H+O2 for total angular momentum J>0.: III.: Total cross sections [J].
Goldfield, EM ;
Meijer, AJHM .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (24) :11055-11062
[9]  
Guo H, 2004, NATO SCI SER II MATH, V145, P217
[10]   Statistical rate theory for the HO+O↔HO2↔H+O2 reaction system:: SACM/CT calculations between 0 and 5000 K [J].
Harding, LB ;
Maergoiz, AI ;
Troe, J ;
Ushakov, VG .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (24) :11019-11034