The importance of water clusters (H2O), (n=2,...,4) in the reaction of Criegee intermediate with water in the atmosphere

被引：67

作者：

Ryzhkov, AB

Ariya, PA

机构：

[1] McGill Univ, Dept Atmospher & Ocean Sci, Montreal, PQ H3A 2K6, Canada

[2] McGill Univ, Dept Chem, Montreal, PQ H3A 2K6, Canada

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 419卷 / 4-6期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/j.cplett.2005.12.016

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：

A theoretical investigation of the reactions of Criegee intermediate (0) with water trimer and tetramer at B3LYP/6-311+G(2d,2p) level of theory was performed. Eight different configurations of complexes CI...(H2O)(3) and eight of CI...(H2O)(4) were found. Their subsequent reactions were considered, and the corresponding activation barriers were also determined. Atmospheric water cluster concentrations were estimated at MP2/CBS//MP2/aug-CC-pVTZ level of theory with counterpoise correction. The relative reaction rates were calculated for all studied reaction pathways. Our results indicate that reactions with larger water clusters could be important under certain atmospheric conditions. The most kinetically favorable pathway is the CI with water dimer reaction. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：479 / 485

页数：7

共 37 条

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