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Topological Studies on the Structures of the Neutral and Charged BH4

MO Li-Xin, 河北师范大学化学与材料科学学院计算量子化学研究所, 石家庄 050016, Institute of Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016, P. R. China, ZENG Yan-Li, ZHANG Xue-Ying, ZHENG Shi-Jun, MENG Ling-Peng
2007 Wuli huaxue xuebao  

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ThestructuresofBH + 4 ,BH 4 ,andBH -4 wereoptimizedatthelevelofB3LYP/6鄄311+G(d,p)andCCSD/6鄄311+ G(d,p).ThetopologicalanalysesofelectronicdensityforchemicalbondsoftheneutralandchargedBH 4 were performed.ThecalculatedresultsshowthatthesymmetriesofBH + 4 ,BH 4 ,andBH -4 are C 2v , C 2v ,and T d respectively. ThereareB-Hbond,H-Hbondandatom鄄molecularbondinBH + 4 andBH 4 .TherearefourequivalentB-Hbonds inBH -4 .InthecaseofBH 4 thereisanunpairedelectronthatoccursneartheboronatom.
doi:10.3866/pku.whxb20070125 fatcat:ddeajdsz2vadthk62vnbl2bzeq
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MO Li-Xin, 河北师范大学化学与材料科学学院计算量子化学研究所, 石家庄 050016, Institute of Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016, P. R. China, ZENG Yan-Li, ZHANG Xue-Ying, ZHENG Shi-Jun, MENG Ling-Peng. "Topological Studies on the Structures of the Neutral and Charged BH4." Wuli huaxue xuebao 23.01 (2007) 120-123