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The virial theorem scaling model for estimating the charge sensitivities of hydrogens in molecules
Author(s) -
Streszewski Marcin,
Nalewajski Roman F.
Publication year - 1990
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.560380607
Subject(s) - virial theorem , scaling , electron , charge (physics) , physics , molecule , relaxation (psychology) , wave function , limit (mathematics) , spin (aerodynamics) , atomic physics , quantum mechanics , statistical physics , chemistry , thermodynamics , mathematics , mathematical analysis , psychology , social psychology , geometry , galaxy
A simple variational model of hydrogens in molecules is presented, using the virial theorem (Fock) scaling of the wave function to account for the orbital relaxation due to a change in the number of electrons. The resulting interpolative formulas for the energy allow realistic predictions of the spin‐nonpolarized or spin‐polarized hardness (electron repulsion) parameters and other sensitivities of the hydrogen systems in molecules, including the realistic bare nuclei limit ( N → 0) data.