文献类型：期刊文献

中文题名：MgB和MgB_2（~1A_1）的结构与解析势能函数

英文题名：Structure and potential energy function of MgB and MgB_2（~1A_1）

作者：韩晓琴[1,2];蒋利娟[3];刘玉芳[1]

第一作者：韩晓琴

通讯作者：Liu, YF[1]

机构：[1]河南师范大学物理与信息工程学院;[2]商丘师范学院物理与信息工程系;[3]新乡学院物理系

第一机构：河南师范大学物理与信息工程学院,新乡453007

通讯机构：[1]corresponding author), Henan Normal Univ, Coll Phys & Informat Engn, Xinxiang 453007, Peoples R China.

年份：2010

期号：7

起止页码：4542-4546

中文期刊名：物理学报

外文期刊名：Acta Physica Sinica

收录：CSTPCD;;Scopus;WOS:【SCI-EXPANDED(收录号:WOS:000280168700022)】；北大核心:【北大核心2008】；CSCD:【CSCD2011_2012】；

基金：Project supported by the National Natural Science Foundation of China (Grant No. 10574039), the Key Program of Science and Technology Research Foundation of Ministry of Education of China (Grant No. 206084), and the Innovation Talents Program of Institution of Higher Education of Henan Province, China (Grant No. 2006KYCX002).

语种：中文

中文关键词：MgB;MgB2;分子结构;势能函数

外文关键词：MgB; MgB2; molecular structure; potential energy function

摘要：分别采用QCISD/6-311G和QCISD/6-311++G(df)方法,对MgB和MgB2分子的微观结构进行理论计算.在此计算基础上,运用多体展式理论方法,推导出MgB2分子的解析势能函数,其等值势能面图准确再现了MgB2分子的结构特征及势阱深度,并讨论了B+MgB和Mg+BB分子反应的势能面特征.这些结果可用于微观反应动力学的研究.
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.