Interpolated potential energy surface and reaction dynamics for O(3P)+H3+(1A1') and OH+(3Σ-)+H2(1Σg+)

被引：39

作者：

Bettens, RPA ^{[1
]}

Hansen, TA ^{[1
]}

Collins, MA ^{[1
]}

机构：

[1] Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 111卷 / 14期

关键词：

D O I：

10.1063/1.479937

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：

An ab initio potential energy surface for the triplet state of OH3+ has been constructed at the MP2/6-311G(2d,p) level of theory. Classical simulations of the title collisions have been carried out to evaluate the rate coefficients for three reactions, including H-3(+)+O --> H2O++H. Examination of the singlet-triplet energy gap across the triplet surface has shown no evidence for significant surface crossing effects on the dynamics. (C) 1999 American Institute of Physics. [S0021-9606(99)01538-X].

引用

页码：6322 / 6332

页数：11

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