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Mulliken Population Analysis and Point Charge Model of Molecules
Author(s) -
Huzinaga S.,
Narita S.
Publication year - 1980
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.198000027
Subject(s) - mulliken population analysis , chemistry , dipole , moment (physics) , wave function , molecule , charge (physics) , point particle , point (geometry) , population , electron , computational chemistry , statistical physics , molecular physics , atomic physics , quantum mechanics , physics , geometry , mathematics , organic chemistry , sociology , demography
Essential features of the Mulliken electron population analysis are critically reviewed. Based on theoretical and numerical examination, the method is improved in such a way that the resulting point‐charge model of a molecule precisely reproduces the dipole moment of the molecule calculated by the original molecular wavefunction.