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

数学物理学报 ›› 1981, Vol. 1 ›› Issue (1): 87-91.

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

陈念贻¹, 刘洪霖¹, 廖沐真², 吴国是²

1. Shanghai Institute of Metallurgy, Academia Sinica;
2. Department of Chemistry and Chemical Engineering, Qinhua University

收稿日期:1980-11-17 出版日期:1981-03-26 发布日期:1981-03-26

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

Chen Nianyi¹, Liu Honglin¹, Liao Muzhen², Wu Guoshi²

1. Shanghai Institute of Metallurgy, Academia Sinica;
2. Department of Chemistry and Chemical Engineering, Qinhua University

Received:1980-11-17 Online:1981-03-26 Published:1981-03-26

摘要/Abstract

摘要： The atomic net charges of various halide molecules were calculated by Hartree-Fock SCF method. The values calculated correlate well with the liquid phase ionic conductance and some other physical properties of simple halides. These regularities are similar to those found in the bond-parametric diagrams we previously reported. The partial covalency of flourides, which can be explained by the stronger π bond formation, cannot be weakened by the antibonding involving inner p orbitals.

陈念贻, 刘洪霖, 廖沐真, 吴国是. SOME REGULARITIES OF THE ATOMIC CHARGE OF SIMPLE MOLECULES BY HARTREE-FOCK SCF METHOD[J]. 数学物理学报, 1981, 1(1): 87-91.

Chen Nianyi, Liu Honglin, Liao Muzhen, Wu Guoshi. SOME REGULARITIES OF THE ATOMIC CHARGE OF SIMPLE MOLECULES BY HARTREE-FOCK SCF METHOD[J]. Acta mathematica scientia,Series A, 1981, 1(1): 87-91.

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

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

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