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Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties
Author(s) -
Sokalski W.A.,
Shibata M.,
Rein R.,
Ornstein R.L.
Publication year - 1992
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.540130713
Subject(s) - multipole expansion , complement (music) , charge (physics) , atomic charge , atomic physics , physics , electrostatics , quantum mechanics , chemistry , molecule , biochemistry , complementation , gene , phenotype
The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic‐charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to the R −5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties. © 1992 by John Wiley & Sons, Inc.