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中文摘要：
运用MP2/aug-cc-pVDZ对B…HY氢键复合物和B…BrY卤键复合物（B=C4H4,C6H6,Y=F,Cl,Br）的几何构型及相互作用能进行了研究.研究发现对于相同的路易斯碱来说,B…HY和B…BrY的几何构型非常类似,B…BrY卤键键能大于B…HY氢键键能.电子密度拓扑分析表明C4H4（S）…BrY,C4H4（T）…BrF之间的卤键作用介于离子键和共价键之间,其余的氢键和卤键作用均为闭壳层相互作用.形成氢键和卤键后,卤化氢和双卤分子的原子积分性质都发生了变化,B…HY中H原子能量增加,而B…BrY中Br原子能量减少.
英文摘要：
Geometries and interaction energies of the hydrogen-bonded complexes B…HY and the halo-gen-bonded complexes B…BrY（B=C4H4,C6H6,Y=F,Cl,Br） have been investigated using MP2/aug-cc-pVDZ methods.The geometries of B…HY and B…BrY（Y=F,Cl,Br） are very similar.In comparison,binding energies of the halogen-bonded complexes B…BrY are stronger than the corresponding hydrogen-bonded complexes B…HY.The topological properties of electron density indicate that the inter-actions of C4H4（S）…BrY and C4H4（T）…BrF are between covalent and ionic.The other hydrogen-bonded and halogen-bonded interactions belong to ＂closed-shell＂ interactions.The formation of hydrogen bonds and halogen bonds results in the changes of the integration over the atom basin.The energies of hydrogen atom increase,while the energies of halogen atom decrease upon complex formation.
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