%0 Journal Article
%T Structure and analytic potential energy function for the ground state of SiO2 molecule<br>SiO2分子的基态(X1A1)结构与分析势能函数
%A Wu Dong-Lan
%A Cheng Xin-Lu
%A Yang Xiang-Dong
%A Xie An-Dong
%A Yu Xiao-Guang
%A Deng Xiao-Hui
%A <br>伍冬兰
%A 程新路
%A 杨向东
%A 谢安东
%A 余晓光
%A 邓小辉
%J 物理学报
%D 2007
%I 
%X The equilibrium geometry of SiO and SiO2 molecule has been calculated on the computational levels of density functional theory (DFT). The possible electronic state and reasonable dissociation limit for the ground state of SiO and SiO2 X1A1 molecule are determined based on atomic and molecular reaction statics. And Murrell-Sorbie analytic potential energy function of SiO molecule has been derived through the least-square fitting to ab initio data. Similarly, the harmonic frequency has been calculated, and the analytic potential energy function of SiO2 molecule has been derived using many-body expansion theory.
%K SiO2 molecule
%K many-body expansion theory
%K analytical potential function<br>SiO2分子
%K 多体项展式理论
%K 解析势能函数
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=3F2A7219AE23AE1A&yid=A732AF04DDA03BB3&vid=014B591DF029732F&iid=CA4FD0336C81A37A&sid=2922B27A3177030F&eid=70AC2EF7F2065E09&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=11