Quantum mechanical investigation of the O+H2→OH+H reaction

被引:40
作者
Balakrishnan, N [1 ]
机构
[1] Univ Nevada, Dept Chem, Las Vegas, NV 89154 USA
关键词
D O I
10.1063/1.1576532
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 report quantum mechanical calculations of cross sections and rate coefficients for the O + H-2 --> OH + H reaction using the chemically accurate potential energy surfaces of (3)A' and (3)A" geometry by Rogers et al. [J. Phys. Chem. A 104, 2308 (2000)]. Calculations were performed for total angular momentum quantum number J=0 and the J-shifting approximation was applied to obtain cumulative reaction probabilities, initial state selected reaction cross sections, and thermal rate coefficients. The reliability of the J-shifting approximation was tested by performing accurate calculations for selected values of nonzero J. We obtain thermal rate coefficients in good agreement with experimental data at temperatures lower than 500 K but our calculations predict rate coefficients that are smaller than the experimental values at higher temperatures. (C) 2003 American Institute of Physics.
引用
收藏
页码:195 / 199
页数:5
相关论文
共 25 条
[1]   Chemistry at ultracold temperatures [J].
Balakrishnan, N ;
Dalgarno, A .
CHEMICAL PHYSICS LETTERS, 2001, 341 (5-6) :652-656
[2]   EVALUATED KINETIC DATA FOR COMBUSTION MODELING [J].
BAULCH, DL ;
COBOS, CJ ;
COX, RA ;
ESSER, C ;
FRANK, P ;
JUST, T ;
KERR, JA ;
PILLING, MJ ;
TROE, J ;
WALKER, RW ;
WARNATZ, J .
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1992, 21 (03) :411-734
[3]   REACTION DYNAMICS FOR O(P-3) + H-2 AND D2 .4. REDUCED DIMENSIONALITY QUANTUM AND QUASICLASSICAL RATE CONSTANTS WITH AN ADIABATIC INCORPORATION OF THE BENDING MOTION [J].
BOWMAN, JM ;
WAGNER, AF ;
WALCH, SP ;
DUNNING, TH .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (04) :1739-1752
[4]   REDUCED DIMENSIONALITY THEORY OF QUANTUM REACTIVE SCATTERING [J].
BOWMAN, JM .
JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (13) :4960-4968
[6]   THE NATURE AND ROLE OF QUANTIZED TRANSITION-STATES IN THE ACCURATE QUANTUM DYNAMICS OF THE REACTION O+H2-]OH+H [J].
CHATFIELD, DC ;
FRIEDMAN, RS ;
LYNCH, GC ;
TRUHLAR, DG ;
SCHWENKE, DW .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (01) :342-362
[7]   QUANTUM AND QUASICLASSICAL STUDY OF THE COLLINEAR REACTION O(3P)+H2-]OH+H USING A LEPS AND FITTED ABINITIO POTENTIAL-ENERGY SURFACE [J].
CLARY, DC ;
CONNOR, JNL ;
EDGE, CJ .
CHEMICAL PHYSICS LETTERS, 1979, 68 (01) :154-157
[8]   CHEMICAL KINETIC DATA SHEETS FOR HIGH-TEMPERATURE CHEMICAL-REACTIONS [J].
COHEN, N ;
WESTBERG, KR .
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1983, 12 (03) :531-590
[9]  
GARRETT BC, 1986, J AM CHEM SOC, V108, P2867
[10]   Theoretical studies of intersystem crossing effects in the O+H2 reaction [J].
Hoffmann, MR ;
Schatz, GC .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (21) :9456-9465