Premium
Charges derived from distributed multipole series
Author(s) -
Ferenczy György G.
Publication year - 1991
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540120802
Subject(s) - multipole expansion , series (stratigraphy) , electrostatics , charge (physics) , symmetry (geometry) , partial charge , electrostatic interaction , physics , statistical physics , computational chemistry , quantum mechanics , chemistry , mathematics , chemical physics , geometry , geology , paleontology
A novel method to calculate electrostatic charges is proposed. Partial charges are fitted to reproduce the electrostatic potential of a distributed multipole series without explicitly evaluating electrostatic potentials. The calculation is economical and results in charges reflecting the symmetry properties of charge centers and being independent of molecular orientation.