原子与分子物理学报2011，Vol.28Issue(2)：225-231,7.DOI:10.3969/j.issn.1000-0364.2011.02.007
完全活性空间自洽场方法对NO分子基态势能函数的研究
Study on the potential energy function for the ground state of NO molecule by CASSCF method
摘要
Abstract
The equilibrium internuclear separation and frequency for the ground-state NO have been calculated by the CASSCF method in the program package MOLPRO in combination with the cc-pVTZ, cc-pVQZ, cc-pV5Z and cc-pV6Z basis sets. The cc-pV5Z basis set is selected as optimal basis to execute a potential energy scanning. The scanning results are fitted to 4-, 5-, 6- and 7-parameter Murrell-Sorbie (M-S) function by the least-squares method. By relative error comparison between the spectroscopic data at present and the experimental data, 6-parameter function is found to be the best one. It shows that the ground-state potential energy curve of NO can be well characterized by the present analytic potential energy function (APEF). At last, by solving radial Schr(o)dinger equation, the APEF is used to calculate vibration levels, classical turning points, inertial rotation constants and six centrifugal distortion constants of all the 38 vibration states for the ground-state NO molecule when J=0.关键词
势能函数/一氧化氮/完全活性空间自洽场方法/光谱数据/振动态Key words
potential energy function/ NO/ CASSCF/ spectroscopic data/ vibrational state分类
数理科学引用本文复制引用
龚禔,刘瑞,彭方坤,贾毅,刘彦磊,刘玉芳..完全活性空间自洽场方法对NO分子基态势能函数的研究[J].原子与分子物理学报,2011,28(2):225-231,7.基金项目
国家自然科学基金(60977063) （60977063）
河南省杰出青年计划(084100510011) （084100510011）
国家大学生创新性实验计划(091047621) （091047621）
