| 用类氧原子波函数计算H7^—团簇正八体中心结构的能量曲线 |
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| 引用本文： | 朱俊,卿勇.用类氧原子波函数计算H7^—团簇正八体中心结构的能量曲线[J].原子与分子物理学报,1999,16(1):69-72. |
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| 作者姓名： | 朱俊 卿勇 |
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| 作者单位： | 四川联合大学应用物理系(朱俊)，四川联合大学原子分子物理研究所(卿勇) |
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| 摘 要： | 选用类氧原子波函数，在单中心球模型近似下，利用变分法计算了Ｈ７＾－团簇正八面体中心结构的能量曲线。结果表明，当中心Ｈ原子核能顶角Ｈ原子核之间的距离Ｒ＝１．５８ａ０时，体系能量有一极小值－４．０８９９４５３ｈ．ａ．ｕ．。这表明Ｈ７的正八面体中心结构是可能稳定存在的。计算结果与用ＭＡＣＱＭ法计算的结果基本相符，表明提出的物理模型及其计算方法是合理的。
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| 关 键 词： | H7^－团簇 能量 单中心球模型 类氧原子 波函数 |
THE THEORETICAL CALCULATION OF THE ENERGY CURVE OF THE BODY-CENTRED REGULAR OCTAHEDRAL STUCTURE OF THE H - 7 CLUSTER WITH ONE-CENTERSPHERICAL SYMMETRY WAVE FUNCTION |
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| Zhu Jun Qing Yong,Gou Qingquan.THE THEORETICAL CALCULATION OF THE ENERGY CURVE OF THE BODY-CENTRED REGULAR OCTAHEDRAL STUCTURE OF THE H - 7 CLUSTER WITH ONE-CENTERSPHERICAL SYMMETRY WAVE FUNCTION[J].Journal of Atomic and Molecular Physics,1999,16(1):69-72. |
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| Authors: | Zhu Jun Qing Yong Gou Qingquan |
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| Institution: | Zhu Jun Qing Yong 1 Gou Qingquan 21 Department of applied Physics,Sichuan Union University,Chengdu 610065 2 Institute of Atomic and Molecular Science at High Temperature and Hihg Pressure,Sichuan Union University,Chengdu 610065 |
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| Abstract: | The simple oxygen wave functions are chosen as the electronic wave function of the H - 7 cluster with one center spherical model approximation. The energy curve the body-centered regular octahedral structure of the H - 7 cluster is calculated by means of variational method. The result of the calculation shows that the curve has a minimal energy -4.089453(h.a.u.) at R =1.58a 0. This means that the body-centered regular octahedral structure of the H - 7 cluster may exist stably. |
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| Keywords: | H - 7 cluster Energy One center spherical model approximation |
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