摘要
用ａｂｉｎｉｔｉｏ计算方法和实验光谱数据分别导出Ｃ２分子基态Ｘ１Σ＋ｇ和激发态ｄ３Πｇ的Ｍｕｒｅｌ－Ｓｏｒｂｉｅ函数，同时用ＱＣＩＳＤ／６－３１１Ｇ方法优化出Ｃ－２、Ｃ＋２、Ｃ２＋２分子离子基态的平衡核间距，算出Ｃ２分子的垂直电离势，计算数据与实验光谱数据进行了比较。
Analytical potential energy function for the electronic states X 1Σ + g and d 3Π g of C 2 have benn derived. The equilibrium structures of C - 2, C + 2 and C 2+ 2 have been optimized by using Caussian 94 Program with QCISD/6-311G method. The ground state of C + 2 is corrected, and the vertical ionizable potential for C 2 has been calculated.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
1998年第4期468-472,共5页
Journal of Atomic and Molecular Physics
关键词
分析势能函数
垂直电离势
碳分子
光谱数据
C 2 Analytical potential energy function Vertical ionizable potential
