As_2(X^1∑_g^+)基态的平衡结构与光谱常数  

Equilibrium Structure and Spectroscopy Constant for the Ground State X_1∑_g^+ of As_2

作　　者：蒋利娟[1] 李树红[2] 

机构地区：[1]新乡学院物理与电子工程系,河南新乡453003 [2]新乡职业技术学院实训处,河南新乡453000

出　　处：《河南师范大学学报（自然科学版）》2012年第3期52-54,共3页Journal of Henan Normal University(Natural Science Edition)

基　　金：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"重点学科建设资助

摘　　要：运用B3P86,B3LYP,QCISD,QCISD(T),CCSD,CCSD(T)等方法、6-311G,6-311++G(d,p),6-311G(df),6-311++G(3df),6-311+G(3df),aug-cc-pvdz等基组对As2基态的平衡结构进行优化计算.计算结果与实验值进行比较,得出B3LYP/6-311+G(3df)基组为最优基组;然后对As2基态进行谐振频率计算,得到谐振频率cm-1,并进行单点能扫描计算,用最小二乘法拟合为Murrell-Sorbie函数,由势能函数参数计算与As2基态相对应的光谱常数,结果与实验数据较为一致.这些数据为砷团簇研究提供了理论依据.The equilibrium structure of the ground state X^1∑g^＋ of As2 have been calculated using B3P86, B3LYP, QCISD,QCISD（T） ,CCSD,CCSD（T） method and 6--311G,6--311＋＋G（d,p）,6--311G（df）,6--311＋＋G（3df）,6--311＋G （3dr） ,aug cc-pvdz basis sets. The conclusion is gained and the method B3LYP/6--311＋G（3df） is the most suitable for the en- ergy calculation of As2 by comparing the experimental data. The harmonic frequency and whole potential curve for the ground state of As2 are further scanned using B3LYP/6--311＋G（3df） method, then have a least square fitted to Murrell-Sorbie function, and last the spectroscopy constants are calculated, which are in better agreement with the experimental data. It is believed that Murrell-Sorbie function form and B3LYP/6 -- 311 ＋ G（3df） method are suitable for the ground state of As2. These data provide a theoretical basis for Arsenic cluster.

关 键 词：平衡结构 光谱常数 MURRELL-SORBIE函数 

分 类 号：O561.1[理学—原子与分子物理]