Freitag, M.
, Gordon, M.
, Jensen, J.
and Stevens, W.
(2000),
Evaluation of Charge Penetration Between Distributed Multipolar Expansions, Journal of Chemical Physics
(Accessed January 23, 2025)
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Evaluation of Charge Penetration Between Distributed Multipolar Expansions
Published
Author(s)
M A. Freitag, M S. Gordon, J H. Jensen,
Abstract
A formula to calculate the charge penetration energy that results when two charge densities overlap has been derived for molecules described by an effective fragment potential (EFP). The method has been compared with the ab initio charge penetration, taken to be the difference between the electrostatic energy from a Morokuma analysis and Stone's Distributed Multipole Analysis. The average absolute difference between the EFP method and the ab initio charge penetration for dimers of methanol, acetonitrile, acetone, DMSO, and dichloromethane at their respective equilibrium geometries is 0.32 kcal/mol (1.34 kJ/mol).Citation
Journal of Chemical Physics
Volume
112
Issue
No. 17
Pub Type
Journals
Keywords
damping function, distributed multipoles, electrostatic potential, non-bonded interactions, overlap effects
Citation
Issues
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Created April 30, 2000, Updated October 12, 2021