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Title: An ab initio study of molecular charge distribution and electrostatic potentials: Role of hybridization displacement charge
Authors: Kumar, Anil
Mishra, P C
Issue Date: Mar-2000
Publisher: NISCAIR-CSIR, India
Abstract: Hybridization displacement charges (HDC), when combined with Löwdin charges, preserve SCF molecular dipole moments. One can generate near ab initio quality MEP maps using HDC combined with Löwdin charges obtained employing semiempirical methods. HDC are obtained using off-diagonal elements of the Löwdin population matrix, and correspond to charges located at different points near atoms in molecules, including lone pairs. In view of a great usefulness of HDC as evidenced by semiempirical calculations, a method of computing HDC using ab initio wave functions has been developed. It has been applied to compute charge distributions, dipole moments and molecular electrostatic potential maps of certain molecules at the SCF level using the 6-31 G** basis set. The molecular properties obtained using HDC and CHelpG charges are compared.
Page(s): 180-188
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.39A(01-03) [January-March 2000]

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