Direct ab initio molecular dynamics study of C++H2O

被引：15

作者：

Ishikawa, Y

Binning, RC

Ikegami, T

机构：

[1] Univ Puerto Rico, Dept Chem, San Juan, PR 00931 USA

[2] Inst Mol Sci, Dept Theoret Studies, Okazaki, Aichi 4448585, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 343卷 / 3-4期

基金：

美国国家航空航天局;

关键词：

D O I：

10.1016/S0009-2614(01)00694-7

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 QCISD/6-31+G* direct molecular dynamics (MD) study of the reaction of C+ with water has been performed and the mechanism of reaction examined. Principal products are isoformyl cation, HOC+, and H atom. There are two main channels, direct 'knock out' of a hydrogen, and via an intermediate, H2OC+, The intermediate is one not previously proposed in either experimental or theoretical studies of the reaction. Most product HOC+ molecules were found to be internally energetic enough to isomerize to formyl cation, HCO+. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：413 / 419

页数：7

共 23 条

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