%0 Journal Article
%T Structure and potential energy function of MgB and MgB2(1A1)<br>MgB和MgB2(1A1)的结构与解析势能函数
%A Han Xiao-Qin
%A Jiang Li-Juan
%A Liu Yu-Fang
%A <br>韩晓琴
%A 蒋利娟
%A 刘玉芳
%J 物理学报
%D 2010
%I 
%X Quadratic configuration interaction (QCISD) method has been used to optimize the possible ground state structures of MgB and MgB2 by the 6-311G and 6-311++G(df) basis sets. The potential energy functions of MgB2 have been derived from the many-body expansion theory. The potential energy functions describe correctly the configurations and the dissociation energies of the two ground-state molecules. Molecular reaction kinetics of B+MgB and Mg+BB based on the potential energy functions is discussed briefly, which is successfully used for describing molecular reaction dynamics.
%K MgB
%K MgB2
%K molecular structure
%K potential energy function<br>MgB
%K MgB2
%K 分子结构
%K 势能函数
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=F15DF0AF9C47A941B38A179EA7E2AEB4&yid=140ECF96957D60B2&vid=6AC2A205FBB0EF23&iid=DF92D298D3FF1E6E&sid=BB5F5D0FB9EB5E5A&eid=A1AE44B4B309DCCE&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=18