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本文用Abinitio和CNDO/2法计算了硼烷B_6H_6~(2-),B_5H_9,B_6H_(10)和B_4H_(10)及其骨架和配位氢的电子结构。着重从硼烷骨架和配位氢相互作用观点讨论了硼烷的成键。指明了骨架B_n已完全确定了硼烷的成键轨道个数。
In this paper, the electronic structure of B 6 H 6 2-, B 5 H 9, B 6 H 10 and B 4 H 10 (10) and its skeleton and coordination hydrogen has been calculated by Abinitio and CNDO / 2 methods. Borane bond formation is discussed from the point of view of the interaction between the borane skeleton and the coordination hydrogen. It is indicated that the skeleton B_n has completely confirmed the number of borane bonding orbital.