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Hybridization displacement charge in molecules and its effects on electrostatic potentials and fields
Author(s) -
Kumar Anil,
Mohan C. G.,
Mishra P. C.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560550108
Subject(s) - dipole , molecule , chemistry , mulliken population analysis , moment (physics) , ab initio quantum chemistry methods , electrostatics , displacement (psychology) , atomic physics , ab initio , molecular physics , charge (physics) , computational chemistry , physics , classical mechanics , quantum mechanics , psychology , psychotherapist , organic chemistry
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 Löwdin population analyses to compute electrostatic potentials and fields in several molecules. Correlations of these potentials and fields with experimentally observed hydrogen‐bonding parameters (α and β) 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 Löwdin charges. © 1995 John Wiley & Sons, Inc.