| B3Hm型硼烷分子的从头计算研究 |
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| 引用本文： | 武海顺,周伟良,潘道皚.B3Hm型硼烷分子的从头计算研究[J].山西师范大学学报,1994,8(1):33-37. |
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| 作者姓名： | 武海顺 周伟良 潘道皚 |
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| 作者单位： | 山西师范大学化学系(武海顺)，华东师范大学化学系(周伟良，潘道皚) |
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| 摘 要： | 本文用Ab initio法对B_3H_7,B_3H_8~-和B_3H_9等三个硼烷分子作了深入讨论,从而揭示了这些分子中的化学键性质.因B—H_b、—B三中心桥键与B—B—B三中心键的相互作用,在B_3H_7中融合为一个四中心键;B_3H_(?)~-中则融合成一个五中心键;可是在B_3H_9中由于不具备两种三中心键相互作用的条件,故仍然是三个彼此独立的B—H_b—B三中心键
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| 关 键 词： | 硼烷 化学键 从头计算法 多中心键 |
Ab initio Studies on Boron Hydrides B_3H_7 B_3H_8~- and B_3H_9 |
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| Wu Haishun Zhou Weiliang Pan Daokai.Ab initio Studies on Boron Hydrides B_3H_7 B_3H_8~- and B_3H_9[J].Journal of Shanxi Teachers University,1994,8(1):33-37. |
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| Authors: | Wu Haishun Zhou Weiliang Pan Daokai |
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| Institution: | Wu Haishun Zhou Weiliang Pan Daokai |
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| Abstract: | An ab initio study of the structures of boron hydVidies B3H7 ,B3H8- and B3H9 are carried out by using the HONDO program at the Dunning basis set level. The bonding nature of the boranes are discussed through the patterns of electron density and electron density difference.The result's conclude that the conjugation between the B - HB - B three-center bond and the B-B-B one in B3H7 leads them mixed and to be turned into a four-center bond. Similavly, a five-center bond is found inthe anion B3H8-. However, there exist only three separated three - center bridge bonds in B3H9, since there is no conjugatial effect between any two three-center bonds. |
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| Keywords: | Boranes Chemical bond Ab initio Polycentric bond |
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