Author:
Carbeck Jeffrey D.,Rutledge Gregory C.
Abstract
ABSTRACTAn electrostatic induction model based on atom-centered partial charges is presented. In this representation, the local electric field is evaluated at each bond center. The bonds are treated as entities polarizable only in a direction parallel to the bond itself by means of a scalar bond polarization parameter. The resulting induced charge separation contributes to the local electric field experienced by neighboring bonds, resulting in a final set of charges which are calculated self-consistently. The model provides a reasonable approximation to dipole moment vectors and polarizabilities of small molecule fluoroalkanes. The results are discussed in comparison with other induction models. This model fits well into the framework of established atomistic potential energy calculations using an atom-centered partial charge representation.
Publisher
Springer Science and Business Media LLC