Electric field-derived point charges to
β
Andrew E. Whitten; Joshua J. McKinnon; Mark A. Spackman
π
Article
π
2006
π
John Wiley and Sons
π
English
β 144 KB
## Abstract Because of the way the electrostatic potential is defined in a crystal, it is not possible to determine potentialβderived 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 t