Orbital electronegativity and analytical representation of atom valence state energy | Zendy

Labanowski Jan K. | Zendy; Dammkoehler Richard A. | Zendy; Motoc Ioan | Zendy

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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.

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