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Modeling the charge dependence of total energy and its relevance to electrophilicity
Author(s) -
Von Szentpály László
Publication year - 2000
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/(sici)1097-461x(2000)76:2<222::aid-qua11>3.0.co;2-6
Subject(s) - electronegativity , chemistry , valence (chemistry) , electrophile , valence electron , ground state , molecule , atomic physics , formal charge , computational chemistry , electron , physics , quantum mechanics , organic chemistry , catalysis
Several models for the charge dependence of the energy of ground‐state atoms, molecules, atoms in molecules, and groups in valence states are reviewed. Compelling reasons for promotion into Ruedenberg‐type valence states are presented. A recently introduced electrophilicity index, viz., electronegativity squared divided by hardness, is shown to be a common feature of all of the models and is validated as a measure for the energy difference between the neutral gas‐phase species and the one saturated with electrons. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 222–234, 2000