摘要
本文采用ＳＣＦ、ＭＣＳＣＦ、ＳＯＣＩ方法对ＭｇＨ＿２的基态和两个激发态进行了计算研究，预言了各态的平衡几何构型、总能量、偶极矩、电荷分布等性质，并首次报道了各态的振动频率。
In this paper ground state and two excited states of MgH_2 were calculated using SCF,MCSCFand SOCI metod.The results predicted some properties included pouilibriume geometry,total energe, dipole moment and charge distribution. The vibrational frequences of the states were firetly reported.
出处
《化学研究与应用》
CAS
CSCD
1994年第3期18-22,共5页
Chemical Research and Application
基金
国家自然科学基金
