| H^—5的正四面体中心和正方形中心构型能量的理论计算 |
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| 引用本文： | 李萍,张建平.H^—5的正四面体中心和正方形中心构型能量的理论计算[J].原子与分子物理学报,1998,15(2):221-224. |
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| 作者姓名： | 李萍 张建平 |
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| 作者单位： | 四川联合大学高温高压与原子分子科学研究所 |
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| 摘 要： | 文中用ＭＡＣＱＭ（ｍｏｄｉｆｉｅｄａｒａｎｇｅｍｅｎｔｃｈａｎｎｅｌｑｕａｎｔｕｍｍｅｃｈａｎｉｃｓ）方法计算了负离子团簇Ｈ－５的正四面体中心和正方形中心构型的能量随中心原子核到顶角原子核间距离Ｒ变化的曲线。计算得知，两种构型均在Ｒ＝１．５５ａ０时有能量极小值Ｅ正四面体中心＝－２．７８９９ａ．ｕ．，Ｅ正方形中心＝－２．７５３９ａ．ｕ．。说明Ｈ－５的这两种结构都可能存在，但正四面体中心结构较为稳定。
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| 关 键 词： | 负离子团簇H_5~－ 结构 能量 |
THE ENERGY CALCULATIONS FOR THE BODY-CENTRED REGULAR TETRAHEDRAL AND THE CENTRED SQUARE STRUCTURES OF H - 5 |
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| Li Ping Zhang Jianping Gou Qingquan Institute of Atomic and Molecular Sciences at High Temperature and High Pressure,Sichuan Union University,Chengdu ,P.R. China.THE ENERGY CALCULATIONS FOR THE BODY-CENTRED REGULAR TETRAHEDRAL AND THE CENTRED SQUARE STRUCTURES OF H - 5[J].Journal of Atomic and Molecular Physics,1998,15(2):221-224. |
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| Authors: | Li Ping Zhang Jianping Gou Qingquan Institute of Atomic and Molecular Sciences at High Temperature and High Pressure Sichuan Union University Chengdu PR China |
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| Institution: | Li Ping Zhang Jianping Gou Qingquan Institute of Atomic and Molecular Sciences at High Temperature and High Pressure,Sichuan Union University,Chengdu 610065,P.R. China |
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| Abstract: | Using a modified arrangement channel quantum mechanics(MQCQM) method, the energy curves for the body-centred reqular tetrahedral and the centred square structures of negative-ion cluster H - 5have been calculated. The results show that the curve for the body-centred regular tetrahedral structure has a minimal energy-2.7899a.u. when the separation R of two nuclei at the center and an apexis 1.55a 0 and the curve for the centred square structure has a minimal energy -2.7539a.u. also when R is 1.55a 0 . These mean that both structures of H - 5may exist and the body-centred regular tetrahedral structure is more stable than another. |
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| Keywords: | Negative-ion cluster H - 5 Structure Energy |
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