A further study on closo boron hydrides B16H2−16 (D2) and B16H16Td) using ab initio molecular orbital theory |
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Authors: | Xin-Tian Jiang Xu-Guang Hu Yu-Min Cai Qian-Shu Li |
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Abstract: | Ab initio molecular orbital calculations of doubly negative charged B16H2?16(D2) and neutral B16H16(Td) have been done at the HF/6-31G level. They are predicted to be chemically and kinetically stable by vibrational analyses on their respective energy hypersurface of the HF/6-31G level. The geometrical structure of the species B16H216 (D2) was discussed. |
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Keywords: | Closo boron hydrides ab initio molecular orbital theory |
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