Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/25838
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
URI: http://hdl.handle.net/123456789/25838
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.39A(01-03) [January-March 2000]

Files in This Item:
File Description SizeFormat 
IJCA 39A(01-03) 180-188.pdf3.13 MBAdobe PDFView/Open


Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.