封闭性硼烷B_(15)H_(15)^(2-)(D_(3h))的结构及稳定性的从头算分析  

Abinitio Theoretical Analysis of the Structure and Stability for Closo Boron Hydride B 15 H 2- 15 (D 3h )

作　　者：姜心田[1,2,3] 石进超[1,2,3] 李前树 彭晓琦[1,2,3] 

机构地区：[1]陕西师范大学化学系 [2]西北大学化学系 [3]北京理工大学化工与材料学院

出　　处：《西北大学学报（自然科学版）》1998年第6期503-505,共3页Journal of Northwest University（Natural Science Edition）

摘　　要：利用量子化学从头算方法在ＨＦ／６－３１Ｇ水平上，优化计算了带两个负电荷的封闭型硼烷Ｂ１５Ｈ２－１５（Ｄ３ｈ）的结构，能量和正则振动频率。结果表明，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。The geometrical structure of the doubly negative charged closo boron hydride B 15 H 2- 15 (D 3h ) was optimized at the HF/6-31G level,and its energies and normal mode vibrational frequencies were computed at the same level by using abinitio molecular theory.The calculated results show that it would be indeed a stationary point on its HF/6-31G potential hypersurface and predicted to be both chemically and kinetically stable.

关 键 词：硼烷 量子化学从头算 原子簇 稳定性 封闭性 

分 类 号：O627.31[理学—有机化学] O613.81[理学—化学]