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Electrostatic representations of molecular groups
Author(s) -
Stigter Dirk,
Schellman John A.
Publication year - 1973
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.560070103
Subject(s) - multipole expansion , wave function , group (periodic table) , quantum mechanics , atomic physics , physics , electron , basis set , point (geometry) , chemistry , computational chemistry , classical mechanics , molecular physics , molecule , mathematics , geometry
The treatment of electrostatic interactions between molecular groups is based on quantum mechanical electron density distributions. A general method is suggested using tesseral harmonic multipole expansions and representing each set of point multipoles by a cluster of discrete charges small with respect to atomic dimensions. The procedure is carried out for the amino group with an electron density derived from the wave function of ammonia. We evaluate the optical rotation of two aminopyrrolidones as a test case. Expansions are compared for several approximate wave functions for ammonia.