摘要
在臭氧空洞形成过程中,极地云是一个重要的条件.为了理解极地云的形成和性质,采用不同水平的从头计算方法对N_2O_5+H_2O→2HNO_3反应进行了理论研究.在QCISD(T)//MP2/6-311G(d,p)理论水平上,该气相反应的焓变△H^0=-39.5kJ·mol^(-1),自由能变化△G^0=-36.1kJ/mol,活化能E_a=88.2kJ·mol^(-1)(298K)计算的结果与五氧化二氮易潮解的性质相符.
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 N2O5 + 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 △H0 = - 39.5kJ·mol-1, △G0 = - 36. 1kJ·mol-1, Ea=88.2kJ·mol-1 at 298K, respectively. These results are consistent with the facile hydrolysis of N2O5 by moisture.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2000年第8期953-957,共5页
Acta Chimica Sinica
基金
国家自然科学基金[29892161(2)
39890390]资助项目
