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A comprehensive approach to molecular charge density models: From distributed multipoles to fitted atomic charges
Author(s) -
Ángyán János G.,
Chipot Christophe
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520104
Subject(s) - multipole expansion , atomic charge , charge (physics) , physics , statistical physics , point (geometry) , point particle , charge density , theoretical physics , chemistry , computational chemistry , quantum mechanics , mathematics , molecule , geometry
Some alternative methodologies for the construction of reliable charge density models, involving distributed multipole schemes, potential fitted atomic charges, and a recent approach proposed by Ferenczy, are compared and analyzed critically. Ferenczy's method, which combines the distributed multipole description and the classical least‐squares fit, allows one to get an insight into the well‐known shortcomings of standard potential‐ or field‐derived atomic charge models. It is now demonstrated that the conformational dependence of fitted point charges is not exclusively due to through‐space inductive effects, but that it can be partly rationalized by the reorientation of the atomic multipoles. © 1994 John Wiley & Sons, Inc.