文献类型：期刊文献

中文题名：BeC、BeC_2分子的结构与势能函数

英文题名：Structure and ab initio calculation on BeC and BeC_2 molecule

作者：蒋利娟[1,2];陈靖[3];韩晓琴[4];张现周[2]

第一作者：蒋利娟

机构：[1]新乡学院物理系;[2]河南师范大学物理与信息工程学院;[3]郑州轻工业学院技术物理系;[4]商丘师范学院物理与信息工程系

第一机构：新乡学院物理与电子工程学院

年份：2011

卷号：28

期号：5

起止页码：830-834

中文期刊名：原子与分子物理学报

外文期刊名：Journal of Atomic and Molecular Physics

收录：北大核心:【北大核心2008】；CSCD:【CSCD2011_2012】；

基金：国家自然科学基金(10774039);河南省自然科学计划项目(2010C140002);河南省基础与前沿技术研究计划项目(112300410025);新乡学院"理论物理"重点建设学科项目

语种：中文

中文关键词：BeC;BeC2;多体项展式理论;势能函数

外文关键词：BeC, BeCk, many-body expansion theory, analytical potential energy function

摘要：应用密度泛函B3P86/aug-cc-pvtz方法对BeC(X^3∑^-)进行了理论计算,得到BeC分子基态的平衡核间距为0.1666nm,离解能为2.3185eV,与其它理论结果符合得非常好,并进一步计算了谐振频率为917.9114cm^(-1),得到该分子的Murrell-Sorbie势能函数.用QCISD/6-311++G(3df)方法优化出BeC_2(X^1A_1)分子的稳定构型为C_(2V),其平衡核间距R_e=0.1615nm、∠CBeC=46.3203°,并计算了离解能、力常数及谐振频率.在推导BeC_2的离解极限基础上,应用多体展式理论方法,推导出基态BeC_2分子的解析势能函数,该势能面准确呈现出BeC_2(X^1A_1)分子基态的结构特征和能量变化.
Equilibrium geometry, force property and spectroscopy property of BeC（X3∑-） molecule have been calculated using the B3P86 method with the basis set aug-cc-pvtz, the equilibrium nuclear distance, dissociation energy and Harmonic frequency are 0. 1666 nm, 2. 3185 eV and 917. 9114 cm-1 respectively, these are in good agreement with the other theorital values, and the Murrell-Sorbie potential function of BeC（X3 ∑-） molecule is obtained. Using the QCISD method with the basis set 6-311＋＋G （3d f）, the present work has optimized the equilibrium geometry for the ground state X1A1 of BeC2, which is C2v C--Be--C, whose angle, equilibrium nuclear distance and dissociation energy are 46. 3203°, 0. 1615 nm and 10. 37803 eV respectively, and its harmonic frequencies, 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 function for the ground state X1A1 of BeC2 has been derived using many-body expansion method. The structure and energy of BeC2 can correctly reappear on the potential surface.