HYBRIDIZATION DISPLACEMENT CHARGE IN MOLECULES AND ITS EFFECTS ON ELECTROSTATIC POTENTIALS AND FIELDS

摘要

The hybridization displacement charges in molecules which preserve individual atomic contributions to the hybridization dipole moment, besides preserving the total dipole moment, have been defined. These charges have been used in combination with those obtained by Mulliken and Lowdin population analyses to compute electrostatic potentials and fields in several molecules. Correlations of these potentials and fields with experimentally observed hydrogen-bonding parameters (alpha and beta) and with ab initio electrostatic potentials of the molecules have been studied. It is found that inclusion of hybridization effects through hybridization displacement charges improves the description of electrostatic potentials and fields appreciably. However, comparison of electrostatic potentials and fields at a specific site in a given class of molecules can also usually be done satisfactorily using Mulliken or Lowdin charges. (C) 1995 John Wiley and Sons, Inc. [References: 26]