%0 Journal Article
%T Structure and potential energy functionof XF2(X=B,N) molecular ground state<br>XF2(X=B,N)分子基态的结构与势能函数
%A Xiao Xia-Jie
%A Han Xiao-Qin
%A Liu Yu-Fang
%A <br>肖夏杰
%A 韩晓琴
%A 刘玉芳
%J 物理学报
%D 2011
%I 
%X Based on the Gaussian03 calculation software, QCISD method is used to optimize the possible ground-state structures of XF2(X=B,N) molecules with the different basis sets. On this basis, the resonant frequencies and force constants are calculated with the D95(df, pd) and D95+(df, pd) basis sets respectively. The potential energy functions of XF2(X=B,N) are derived from the many-body expansion theory. At the same time, according to the potential energy functions, three equivalent potential energy diagrams for the XF2(X=B,N) ground states are drawn. The potential energy surface is verified to be consistent with the three atomic molecular geometry. The structures and the features of XF2(X=B,N) can correctly reappear on the potential surface.
%K BF2
%K NF2
%K structure
%K potential energy function<br>BF2
%K NF2
%K 结构
%K 势能函数
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=F437B1BF01E7F4861EF97B95FAD54FCC&yid=9377ED8094509821&vid=BFE7933E5EEA150D&iid=B31275AF3241DB2D&sid=CC6EE2806F71AE16&eid=CC6EE2806F71AE16&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=25