Direct ab initio molecular dynamics study of NO2++(H2O)4→HNO3(H7O3+)

被引：13

作者：

Ishikawa, Y ^{[1
]}

Binning, RC ^{[1
]}

Shramek, NS ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 313卷 / 1-2期

基金：

美国国家航空航天局; 美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(99)00790-3

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：

Direct ab initio molecular dynamics has been employed to simulate collisions between NO2+ and a water tetramer to produce HNO2(H7O3+). Trajectory energies were evaluated at the MP2/6-31 + G* level. Reactive trajectories reveal a set of concerted motions leading to proton transfer and HNO3 formation. No energy barrier was found in the entrance channel which leads to NO2+(H2O)(4) complexes nearly energetically degenerate with HNO3(H7O3+). (C) 1999 Elsevier Science B.V. All rights reserved.

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页码：341 / 350

页数：10

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