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Topological Studies on the Structures of the Neutral and Charged BH4
Wuli huaxue xuebao
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