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Orbital electronegativity and analytical representation of atom valence state energy
Author(s) -
Labanowski Jan K.,
Dammkoehler Richard A.,
Motoc Ioan
Publication year - 1989
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540100806
Subject(s) - electronegativity , valence (chemistry) , chemistry , atomic orbital , atom (system on chip) , formal charge , atomic physics , non bonding orbital , computational chemistry , quantum mechanics , physics , electron , organic chemistry , computer science , embedded system
An analytical representation of atom valence state energy ( E ( n j ), j = 1,…4; E ( n j ) is a nonlinear function of orbital occupancy numbers n j ) is proposed and explicitly derived for HAr; the values of electronegativity calculated based on E ( n j ) agree within truncation error with those of Hinze and Jaffe. However, in our representation, orbital electronegativity χ and hardness parameters η of a given orbital always include nonlinear contributions from other orbitals, hence accounting for their influence on χ and η. An atomic charge calculation procedure based on E ( n j ) is also described and shown to perform well.