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An Exchange Charge Model for Covalent Bonds in Simple Homonuclear Diatomic Molecules
Author(s) -
Chang TseChiang
Publication year - 1994
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199400021
Subject(s) - homonuclear molecule , chemistry , diatomic molecule , charge (physics) , dissociation (chemistry) , formal charge , molecule , computational chemistry , bond dissociation energy , point particle , covalent bond , ab initio quantum chemistry methods , atomic physics , ab initio , molecular physics , physics , quantum mechanics , organic chemistry
The point charge in Parr's simple bond charge model is replaced by the exchange charge, which can be evaluated according to a simple ab initio method. The calculated exchange charge correlate well with the experimental values of force constants and dissociation energies for homonuclear diatomic molecules H 2 , Li 2 , F 2 , Na 2 and Cl 2 .