Direct ab initio molecular dynamics study of the protonation of nitric acid

被引：8

作者：

Ishikawa, Y ^{[1
]}

Binning, RC ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 338卷 / 4-6期

基金：

美国国家航空航天局;

关键词：

D O I：

10.1016/S0009-2614(01)00261-5

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 protonation of nitric acid by a proton has been studied by ab initio direct molecular dynamics (MD) simulation. Energies of important structures on the potential surface were calculated by the G2MP2 method. Four intermediates and four transition state structures have been identified. All four reactive intermediates were found to play significant roles in the mechanism of reaction, but the dominant channel is HNO3 + H+ --> NO2- + H2O. Reaction energies for reaction to form each of the possible products range from -150 to -180 kcal/mol. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：353 / 360

页数：8

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