Open AccessEvaluation of charge penetration between distributed multipolar expansions
Author(s) -
Mark A. Freitag,
Mark S. Gordon,
Jan H. Jensen,
Walter J. Stevens
Publication year - 2000
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.481370
Subject(s) - multipole expansion , penetration (warfare) , ab initio , ab initio quantum chemistry methods , dichloromethane , acetonitrile , molecule , chemistry , molecular physics , computational chemistry , atomic physics , materials science , solvent , physics , quantum mechanics , organic chemistry , operations research , engineering
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.
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