| MgH2分子的激发态研究 |
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| 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. |
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| 作者姓名： | 杨捷 梁国明 |
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| 作者单位： | 四川大学化学系 |
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| 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。
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| 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 |
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| 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. |
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| Authors: | Yang Jie Liang Guoming Tian Anmin Yan Guosen |
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| 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. |
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| Keywords: | excited state MCSCF SOCI LMO |
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