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Calculation of molecular quadrupole moments and a demonstration of the importance of overlap densities in the theory of polyatomic molecules
Author(s) -
Rabinowitz James R.,
Rein Robert
Publication year - 1972
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.560060411
Subject(s) - cndo/2 , polyatomic ion , multipole expansion , quadrupole , wave function , molecular orbital , molecule , chemistry , moment (physics) , basis set , atomic physics , computational chemistry , physics , quantum mechanics
A computational method for calculating quadrupole moments from molecular wave functions in a Slater orbital basis set is described. Using both IEHT and CNDO wave functions quadrupole moments for a series of polyatomic molecules are calculated. They are compared with experimental results and the IEHT wave functions are found to give agreement with experiment while CNDO wave functions do not. The importance of bicentric densities (overlap densities) in the calculation of multipole moments is shown. This is followed by a discussion of the usefulness of these wave functions for a quantitative characterization of the electronic structure of large molecules.