Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2006

Journal or Book Title

Journal of Chemical Physics

Volume

124

First Page

1

Last Page

16

DOI

10.1063/1.2196884

Abstract

An approximate formula is derived and implemented in the general effective fragment potential (EFP2) method to model the intermolecular charge transferinteraction. This formula is based on second order intermolecular perturbation theory and utilizes canonical molecular orbitals and Fock matrices obtained with preparative self-consistent field calculations. It predicts charge transferenergies that are in reasonable agreement with the reduced variational space energy decomposition analysis. The formulas for the charge transfer gradients with respect to EFP translational and rotational displacements are also derived and implemented.

Comments

The following article appeared in Journal of Chemical Physics 124: 214108, and may be found at doi:10.1063/1.2196884.

Rights

Copyright 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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