Ab initio study of the reaction between N2O5 and H2O

被引：0

作者：

Xu, SC ^{[1
]}

机构：

[1] Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China

[2] Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China

来源：

ACTA CHIMICA SINICA | 2000年 / 58卷 / 08期

关键词：

ab initio; N2O5; chemical reaction;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In the process of ozone hole formation, polar stratospheric clouds (PSCs) play an essential role, To understand the formation and the character of PSCs, we have carried out quantum chemical calculations on the N5O5 + H2O reaction system, using different calculation methods, At the QCISD(T)//MP2/6-311 G(d,p) level, it is found that for the gas-phase reaction Delta H-0 = -39.5kJ.mol(-1), Delta G(0) = -36.1kJ.mol(-1), E-a = 88.2kJ.mol(-1) at 298K, respectively, These results are consistent with the facile hydrolysis of N2O5 by moisture.

引用

页码：953 / 957

页数：5

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