Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity

Journal of Chemical Physics

Volumn 129, Issue 4, 2008, Pages

  Teale, Andrew M ^a,c   De Proft, Frank ^b   Tozer, David J ^c  

^a UNIVERSITY OF OSLO   (Norway)

^b VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

^c DURHAM UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ASYMPTOTIC ANALYSIS; CORRELATION METHODS; DENSITY FUNCTIONAL THEORY; DISCRETE FOURIER TRANSFORMS; ELECTRON AFFINITY; ELECTRONS; IONIZATION; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULES; ORBITAL TRANSFER; PROBABILITY DENSITY FUNCTION;

AB-INITIO; ASYMPTOTIC CORRECTION; AVERAGE BEHAVIOR; AVERAGE VALUES; CHARGE-TRANSFER; CLOSED SHELLS; DISCONTINUITY ANALYSIS; ELECTRON AFFINITIES; ELECTRON DENSITIES; ELECTRON NUMBERS; ELECTRON TRANSMISSION SPECTROSCOPY; ELECTRONIC ENERGIES; EXACT-EXCHANGE; EXCHANGE-CORRELATION POTENTIALS; EXCITED STATES; FRONTIER ORBITAL ENERGIES; FUNCTIONALS; GROUND-STATE; HIGHEST-OCCUPIED MOLECULAR ORBITAL; HOMO ENERGIES; KOHN-SHAM DENSITY; LOWEST UN-OCCUPIED MOLECULAR ORBITAL; NEGATIVE ELECTRON AFFINITIES; ORBITAL ENERGIES; ORBITALS; ORDER-OF MAGNITUDES; VERTICAL IONIZATION POTENTIALS;

IONIZATION POTENTIAL;

EID: 49149092793     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2961035     Document Type: Article

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