%0 Journal Article
%T Electron-vibration approximation method for hydrogen isotope compounds Al2O3X(X=H, D, T)<br>Al2O3X(X=H, D, T)的电子振动近似理论方法研究
%A Chen Xiao-Hong
%A Wang Ling
%A Zhu Zheng-He
%A Luo Shun-Zhong
%A <br>谌晓洪
%A 王 玲
%A 朱正和
%A 罗顺忠
%J 物理学报
%D 2007
%I 
%X 用密度泛函理论(DFT)方法在6-311++G(d,p)水平上对Al2O3X(X=H, D, T)分子较低能量的几何构型进行了优化. 计算结果表明该分子有两个可能基态, 即Al2O3X(X=H,D,T)(2A′)Cs和Al2O3X
%K Al2O3X (X=H
%K D
%K T) molecular cluster
%K thermodynamic function
%K hydrogen isotope effect
%K change of Gibbs free energy<br>Al2O3X(X=H
%K D
%K T)分子团簇
%K 热力学函数
%K 氢同位素效应
%K 吉布斯自由能改变
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=99EFB760F03E5AB9&yid=A732AF04DDA03BB3&vid=014B591DF029732F&iid=5D311CA918CA9A03&sid=D78369059FC95681&eid=AD7B3D92096221B6&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=26