| MgH2分子的激发态研究 |
| |
| 引用本文： | 杨捷 梁国明. MgH2分子的激发态研究[J]. 化学研究与应用, 1994, 6(3): 18-22 |
| |
| 作者姓名： | 杨捷 梁国明 |
| |
| 作者单位： | 四川大学化学系 |
| |
| 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。
|
| 关 键 词： | 氢化镁 基态 激发态 定域分子轨道 |
CALCULATION OF GROUND STATE AND TWOEXCITED STATES ON MgH_2 |
| |
| Yang Jie,Liang Guoming,Tian Anmin,Yan Guosen. CALCULATION OF GROUND STATE AND TWOEXCITED STATES ON MgH_2[J]. Chemical Research and Application, 1994, 6(3): 18-22 |
| |
| Authors: | Yang Jie Liang Guoming Tian Anmin Yan Guosen |
| |
| Abstract: | 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. |
| |
| Keywords: | excited state MCSCF SOCI LMO. |
| 本文献已被 CNKI 维普 等数据库收录！ |
