摘要
用文献［１，２，８］介绍的方法推导了Ｎ２分子的基态（Ｘ１Σ＋ｇ）和激发态（Ａ３Σ＋ｕ和Ｂ３Πｇ）的合理离解极限。计算并比较了在６－３１１Ｇ基集合，ＵＨＦ、ＣＩＤ、ＵＣＩＳＤ和ＱＣＩＳＤ水平下Ｎ２分子上述三个电子态的平衡结构和谐振频率；并用ＱＣＩＳＤ／６－３１１Ｇ计算了各态的系列单点势能值，由正规方程组拟合Ｍｕｒｒｅｌ－Ｓｏｒｂｉｅ函数得到了相应各态的完整势能函数，结果与实验数计算值符合得比较好。
he reasonable dissociation limits for the electronic states X1Σ+g,A1Σ+u and B3Πg of N2 molecule are derived based on the atomic and molecular statics (AMRS). The energies, equilibrium geometries and harmonic frequenies of these three electronic states have been calculated and compared using the methods of UHF, CID, UCISD and QCISD with the basis set 6-311G. The whole potential curves for these three electronic states are further calculated using QCISD/6-311G* method, and then have a least square fitted to Murrell-Sorbie function, which are in good agreement with these from spectroscopy data. It is believed that Murrell-Sorbie function form is suitable not only for the ground states, but low-lying excited states as well.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
1998年第3期329-334,共6页
Journal of Atomic and Molecular Physics
关键词
势能函数
基态
激发态
氮分子
N2 Molecule Potential energy function Ground states Excited states
