原子与分子物理学报2008，Vol.25Issue(4)：927-932,6.
OD、OT、DT分子基态的结构和解析势能函数
Structure and analytical potential energy functions for the ground state of the OD,OT and DT
摘要
Abstract
In this paper,the equilibrium geometries,harmonic frequencies and dissociation energies of the ground states of OD、OT、DT are calculated using density function theory and quadratic CI method including single and double substitutions(QCISD).Dissociation limits of the electronic ground states of OD、OT、DT are induced by using the principles of resolution,direct product and reduction of group representation and reversibility for the microscopic press.The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results.The spectroscopic data (αeψe,and ψeXe) of each state is calculated through the relationship between analytical potential energy func- tion and spectroscopic data,and compared with the experimental data.关键词
ab/initio/基态/势能函数Key words
ab initio/ground state/potential energy function分类
数理科学引用本文复制引用
耿振铎,王玉平..OD、OT、DT分子基态的结构和解析势能函数[J].原子与分子物理学报,2008,25(4):927-932,6.基金项目
国家自然科学基金(10574039) （10574039）
河南省自然科学基金(0511010600) （0511010600）
