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| 封闭型硼烷B15H15^2—（D3h）的结构及稳定性的从头算分析 | |
| 引用本文： | 李前树 胡旭光. 封闭型硼烷B15H15^2—（D3h）的结构及稳定性的从头算分析[J]. 高等学校化学学报, 1997, 18(8): 1343-1345 |
| 作者姓名： | 李前树 胡旭光 |
| 作者单位： | [1]北京理工大学化工与材料学院 [2]吉林大学理化所理论化学计算国家重点实验室 |
| 摘 要： | 利用量子化学从头算方法在ＨＦ／６－３１Ｇ水平上，优化计算了带２个负电荷的封闭型硼烷Ｂ１５Ｈ１５＾２－（Ｄ３ｈ）的结构、能量和正则振动频率。该硼烷的简正振动频率计算表明，它是ＨＦ／６－３１Ｇ势能超曲面上的真实稳定点。理论预测它在化学上和动力学上都是稳定的。 |
| 关 键 词： | 硼烷 原子簇 富勒烯 从头算 量子化学 结构 笼状 |
Ab Initio Theoretical Analysis of the Structure and Stability for Closo Boron Hydride B_15H _15~(2-)(D_(3h)) |
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| LI Qian-Shun. Ab Initio Theoretical Analysis of the Structure and Stability for Closo Boron Hydride B_15H _15~(2-)(D_(3h))[J]. Chemical Research In Chinese Universities, 1997, 18(8): 1343-1345 | |
| Authors: | LI Qian-Shun |
| Abstract: | The geometrical structure of the doubly negative charged closo boron hydride B15H(D3h) was optimized at the HF/6-31G level, and its energy properties and normal-mode vibrational frequencies were computed at the same level by using ab initio quantum chemistry calculation method. The calculated results show that the structure would be in-deed a stationary point on its HF/6-31G potential hypersurface and the cluster could be pre-dicted to be both chemically and kinetically stable. |
| Keywords: | Boron hydride Ab initio calculation Atomic cluster |
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