密度泛函方法对SiO分子基态(X^1Σ^+)势能函数的研究  

Study on the potential energy function for the ground state (X^1Σ^+) of SiO molecule by density functional theory

作　　者：徐国亮[1] 吕文静[1] 肖小红[1] 张现周[1] 刘玉芳[1] 朱遵略[1] 孙金锋[1] 

机构地区：[1]河南师范大学物理与信息工程学院,新乡453007

出　　处：《物理学报》2008年第12期7577-7580,共4页Acta Physica Sinica

基　　金：河南省高校杰出科研人才创新工程(批准号:2006KYCX002);河南省教育厅基础研究计划(批准号:2008A140006)资助的课题~~

摘　　要：利用密度泛函B3P86方法,分别选用STO-3G,D95**,6-311G,6-311++G,6-311++G**,cc-PVTZ基组对SiO分子基态(X1Σ+)进行结构优化计算.通过比较得出,cc-PVTZ基组为对SiO分子基态(X1Σ+)进行结构优化最优基组的结论.使用密度泛函B3P86方法,选用cc-PVTZ基组进行单点能扫描,用正规方程组拟合SiO分子基态(X1Σ+)的Murrell-Sorbie函数,得到解析势能曲线.最后,由得到的解析势能函数计算了相对应的光谱常数(Be,αe,ωe和ωeχe),并与实验值进行了比较.The structural optimization for the ground state （X^1∑^＋） of SiO molecule has been calculated using density functional theory B3P86 method with the basis sets STO-3G, D95^＊＊, 6-311 G, 6-311 ＋ ＋G, 6-311 ＋ ＋G^＊＊ and cc-PVTZ. The conclusion is draun by comparison that the basis set cc-PVTZ is the most suitable for the structural optimization calculation of the ground state （ X^1∑^＋） of SiO molecule. The analytical potential energy curve for the ground state （ X^1∑^＋ ） of SiO molecule is scanned using B3P86/cc-PVTZ method, and then fitted to the Murrell-Sorbie function using least squares. At last the spectroscopy constants （Be, ae, ωe and we χe ） related to the analytical potential energy function are calculated and compared with the experimental data.

关 键 词：B3P86 SIO 势能函数 光谱常数 

分 类 号：O561.1[理学—原子与分子物理]