Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (01): 120-123.doi: 10.3866/PKU.WHXB20070125

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Topological Studies on the Structures of the Neutral and Charged BH4

MO Li-Xin;ZENG Yan-Li;ZHANG Xue-Ying;ZHENG Shi-Jun;MENG Ling-Peng   

  1. Institute of Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016, P. R. China
  • Received:2006-06-28 Revised:2006-08-18 Published:2007-01-08
  • Contact: MENG Ling-Peng E-mail:menglp@mail.hebtu.edu.cn

Abstract: 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.

Key words: Boron hydride, Geometry, Symmetry, Chemical bond, Topological analyses of electronic density