Electric field-derived point charges to mimic the electrostatics in molecular crystals

Title
Electric field-derived point charges to mimic the electrostatics in molecular crystals
Publication Date
2006
Author(s)
Whitten, Andrew
McKinnon, JJ
Spackman, MA
Type of document
Journal Article
Language
en
Entity Type
Publication
Publisher
John Wiley & Sons, Inc
Place of publication
United States of America
DOI
10.1002/jcc.20419
UNE publication id
une:1318
Abstract
Because of the way the electrostatic potential is defined in a crystal, it is not possible to determine potential-derived charges for atoms in a crystal. To overcome this limitation, we present a novel method for determining atomic charges for a molecule in a crystal based on a fit to the electric field at points on a surface around the molecule. Examples of fits to the electric field at points on a Hirshfeld surface, using crystal Hartree-Fock electron densities computed with a DZP basis set are presented for several organic molecular crystals. The field-derived charges for common functional groups are transferable, and reflect chemical functionality as well as the subtle effects of intermolecular interactions. The charges also yield an excellent approximation to the electric field surrounding a molecule in a crystal for use in cluster calculations on molecules in solids.
Link
Citation
Journal of Computational Chemistry, 27(10), p. 1063-1070
ISSN
1096-987X
0192-8651
Start page
1063
End page
1070

Files:

NameSizeformatDescriptionLink