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.

  • 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。

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