摘要
本文使用ＳＣＦ、ＭＣＳＣＦ、ＳＯＣＩ方法计算了ＣＨ２的基态和三个激发态．讨论了总能量、稳定性、平衡几何构型和振动频率等性质．所得结果与实验和理论计算的文献值相吻合，并且预言了一个新激发态的性质．
Abstract In this paper, the ground state and three excited states of CH2 are calculated by usingSCF, MCSCF and SOCI methods. Some properties such as toeal energy, stability, geometry,vibrational frequencies etc. are discussed. The results are well agreement with other authors andsome properties of the state are predicted.
基金
国家自然科学基金
国家教委博士学科点科研专项基金
