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The effect of penetration on the multipole and multistreak expansions of molecular electrostatic potentials
Author(s) -
Berrondo M.,
Eggleston S. W.,
Larson E. G.
Publication year - 1989
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.560360607
Subject(s) - multipole expansion , penetration (warfare) , harmonics , superposition principle , spherical harmonics , atomic physics , molecule , physics , electrostatics , classical mechanics , molecular physics , chemistry , quantum mechanics , operations research , voltage , engineering
We have separated the electrostatic potential of a molecule into two parts: an atomic‐like part, which is expanded in spherical harmonics around each nucleus, plus an overlap part, expanded in ellipsoidal harmonics around each pair of nuclei. Neglect of the penetration effect in these expansions yields a superposition of point and line multipoles. We have studied the penetration effect for the case of the hydrogen molecules and suggest an approximation for the elliptical penetration effect as a screening factor in the electrostatic potential.