Acta mathematica scientia,Series A ›› 1981, Vol. 1 ›› Issue (1): 87-91.

Previous Articles     Next Articles

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

Chen Nianyi1, Liu Honglin1, Liao Muzhen2, Wu Guoshi2   

  1. 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

Abstract: 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.

Trendmd