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Citation: MO Li-Xin, ZENG Yan-Li, ZHANG Xue-Ying, ZHENG Shi-Jun, MENG Ling-Peng. Topological Studies on the Structures of the Neutral and Charged BH₄[J]. Acta Physico-Chimica Sinica, ;2007, 23(01): 120-123. doi: 10.3866/PKU.WHXB20070125 shu

Topological Studies on the Structures of the Neutral and Charged BH₄

1.
Institute of Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016, P. R. China

Received Date: 28 June 2006
Available Online: 8 January 2007

The structures of BH4+, BH4, and BH4− were optimized at the level of B3LYP/6-311+G(d,p) and CCSD/6-311+G(d,p). The topological analyses of electronic density for chemical bonds of the neutral and charged BH4 were performed. The calculated results show that the symmetries of BH4+, BH4, and BH4− are C2v, C2v, and Td, respectively. There are B—H bond, H—H bond and atom-molecular bond in BH4+ and BH4. There are four equivalent B—H bonds in BH4−. In the case of BH4 there is an unpaired electron that occurs near the boron atom.
- Boron hydride;Geometry;Symmetry;Chemical bond;Topological analyses of electronic density
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沈阳化工大学材料科学与工程学院沈阳 110142

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Topological Studies on the Structures of the Neutral and Charged BH4

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通讯作者: 陈斌, bchen63@163.com

Topological Studies on the Structures of the Neutral and Charged BH₄