### 五氧化二氮和水反应的从头算研究

1. 北京大学化学与分子工程学院;中国科学院化学研究所.北京(100080);中国科 学院分子科学中心;中国科学院分子动态和稳态结构国家重点实验室
• 发布日期:2000-08-15

### Ab initio study of the reaction between N~2O~5 and H~2O

Xu Sichuan

1. Inst of Chem, CAS.Beijing(100080)
• Published:2000-08-15

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 N~2O~5 + H~2O 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 △H^0= - 39.5kJ·mol^-^1, △G^0= - 36. 1kJ/mol, E~a=88.2 kJ·mol^-^1 and 298K, respectively. These results are consistent with the facile hydrolysis of N~2O~5 by moisture.