文献类型：期刊文献

中文题名：SiX2(X=H,F)分子的结构与势能函数

英文题名：The structure and potential energy function investigation on SiX_2(X=H,F) molecules

作者：蒋利娟[1,2];刘玉芳[1];刘振中[1];韩晓琴[1]

第一作者：蒋利娟

通讯作者：Lu, YF[1]

机构：[1]河南师范大学物理与信息工程学院,新乡453007;[2]新乡学院物理系,新乡453003

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, Dept Phys, Xinxiang 453007, Peoples R China.

年份：2009

期号：1

起止页码：201-208

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:000262834300031)】；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 of Ministry of Education, China (Grant No. 206084), the Innovation Scientists and Technicians Troop Construction Projects of Henan Province (Grant No. 094100510011), 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：SiH2;SiF2;多体项展式理论;势能函数

外文关键词：SiH2,SiF2,many-body expansion theory,analytical potential energy function

摘要：应用QCISD/6-311++G(3df,3pd)和B3P86/6-311++G(3d2f)对SiH2,SiF2的结构进行了优化,优化出SiH2分子的稳定构型为C2v,电子态为1A1,其平衡核间距Re=0.15149nm、键角∠HSiH=92.5025°、离解能为3.7098eV.SiF2分子的稳定构型为C2v,电子态为1A1,其平衡核间距Re=0.16014nm、键角∠FSiF=100.7079°、离解能为14.1391eV.并对它们的力常数及谐振频率进行了进一步的计算.在推断出SiX2(X=H,F)的离解极限的基础上,应用多体展式理论方法,导出了基态SiX2(X=H,F)分子的解析势能函数,该势能表面准确地再现了SiX2(X=H,F)分子的结构特征和能量变化.分析讨论势能面的静态特征时得到SiH+H→SiH2反应中存在鞍点,活化能为192.971kJ/mol,为有阈能的反应.而SiF+F→SiF2反应中没有鞍点,是无阈能的反应.
Using the QCISD/6-311＋＋G（3df,3pd） and B3P86/6-311＋＋G（3d2f） respectively,the possible ground-state structures of SiH2 and SiF2 molecules have been optimized.The results show that the ground state of SiH2 molecule is of C_ 2v symmetry and in the 1A1 state,whose angle,equilibrium nuclear distance and dissociation energy are 92.5025°,0.15149 nm and 3.7098 eV,respectively,The results also show that the ground state of SiF2 molecule is of C 2v symmetry in the 1A1 state,whose angle,equilibrium nuclear distance and dissociation energy are 100.7079°,0.16014 nm and 14.1391 eV,respectively,and their harmonic frequencies and force constants have been calculated.The present paper correctly determines the dissociation limits based on group theory and atomic and molecular reactive statics（AMRS）.Analytical potential energy functions for the ground states X1A1 of SiX2（X=H,F） have been derived using many-body expansion method.The structure and energy of SiX2（X=H,F） can correctly reappear on the potential surface.Molecular reaction kinetics of SiH＋H and SiF＋F based on the potential energy functions is discussed briefly.