SOME REGULARITIES OF THE ATOMIC CHARGE OF SIMPLE MOLECULES BY HARTREE-FOCK SCF METHOD 期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

SOME REGULARITIES OF THE ATOMIC CHARGE OF SIMPLE MOLECULES BY HARTREE-FOCK SCF METHOD

作者姓名：	陈念贻刘洪霖廖沐真吴国是

作者单位：	Shanghai Institute of Metallurgy Academia Sinica，Shanghai Institute of Metallurgy，Academia Sinica，Department of Chemistry and Chemical Engineering，Qinhua University，Department of Chemistry and Chemical Engineering，Qinhua University

摘要：	The atomic net charges of various halide molecules were cal-culated by Hartree-Fock SCF method.The values calculated cor-relate well with the liquid phase ionic conductance and someother physical properties of simple halides.These regularitiesare similar to those found in the bond-parametric diagrams wepreviously reported.The partial covalency of flourides,whichcan be explained by the stronger π bond formation,cannot be weak-ened by the antibonding involving inner porbitals.
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