NaB_2和Na_2B的结构与解析势能函数  

Structure and analytic potential energy functions of NaB_2 and Na_2B

作　　者：魏婕[1] 祝恒江[1] 刘立仁[1] 魏莹[1] 

机构地区：[1]新疆师范大学物理与电子工程学院,乌鲁木齐830054

出　　处：《原子与分子物理学报》2013年第2期209-215,共7页Journal of Atomic and Molecular Physics

基　　金：新疆维吾尔自治区自然科学基金项目(2010211a21);新疆维吾尔自治区高校科研计划重点项目(XJED U2009127);新疆师范大学研究生创新基金(20121216);理论物理自治区重点学科研究生创新基金项目(LLWLY201104)

摘　　要：使用Gaussian03程序包,采用单双取代耦合簇(CCSD)方法,选择基组6-311+g(2df)、6-311++g(3df,3pd)分别对B2及NaB和Na2分子的基态进行优化计算,运用最小二乘法拟合得到B2、NaB和Na2分子势能函数,给出与实验值符合很好的光谱常数;选择6-31++g(3df,3pd)基组,对NaB2和Na2B分子的结构进行优化计算.在此基础上,采用多体项展式法,得到NaB2和Na2B分子基态解析势能函数.势能面静态特征表明,该势能函数准确再现了NaB2和Na2B分子基态平衡结构.The molecular structures of ground state B2 ,NaB and Na2 are calculated on the level of 6-311＋ g（2df）, 6-311＋ ＋g（3df, 3pd） basis set using Coupled cluster （CCSD） method in Gaussian03 pro- grams, respectively. The potential energy functions of them have been derived by the least-square fitting method and the spectroscopic constants are in good agreement with experimental values; The ground state structures of NaB2 and Na2B have been optimized by the CCSD/6-311＋ ＋g（3df, 3pd）. Their dis- sociation limits are induced by employing the principles of atomic and molecular reaction statics. On this basis, the potential energy functions of NaB2 and Na2B have been derived from the many- body expan- sion theory. The potential energy surfaces show that the potential energy functions reproduce the ground state equilibrium geometries of NaB2 and Na2B exactly.

关 键 词：NaB2 Na2B 解析势能函数 多体项展式法 

分 类 号：O561.1[理学—原子与分子物理]