Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness

Journal of Chemical Physics

Volumn 133, Issue 16, 2010, Pages

  Johnson, Erin R ^a,b   Yang, Weitao ^b   Davidson, Ernest R ^c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b DUKE UNIVERSITY   (United States)

^c UNIVERSITY OF WASHINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL APPLICATIONS; CHEMICAL HARDNESS; DENSITY FUNCTIONALS; ELECTRON NUMBER; GROUND-STATE ENERGIES; ILLUSTRATIVE EXAMPLES; ORBITAL ENERGY; PIECEWISE LINEAR; SPATIAL SYMMETRY; SPIN STATE; SPLITTINGS;

BERYLLIUM; ELECTRON AFFINITY; GROUND STATE; HARDNESS; PIECEWISE LINEAR TECHNIQUES; SPIN DYNAMICS; VANADIUM;

IONIZATION POTENTIAL;

EID: 78149400092     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3497190     Document Type: Article

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