The Kohn-Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies
- Auteur
- BAERENDS, E. J1 2 3 ; GRITSENKO, O. V1 2 ; VAN MEER, R1 2
[1] Section of Theoretical Chemistry, VU University, Amsterdam, Netherlands
[2] Pohang University of Science and Technology, Pohang, Korea, Republic of
[3] Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia - Source
PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 39, pp 16408-16425, 18 p ; ref : 117 ref
- Editeur
- Royal Society of Chemistry, Cambridge
- Pays de publication
- United Kingdom
- Type de document
- Article
- Langue
- English
- Mot clé (fr)
- Affinité électronique Affinité Corrélation Dureté Energie transition Energie Etat excité Etude théorique Fonctionnelle densité Forme Ionisation Modèle Hartree Fock Méthode fonctionnelle densité Orbitale Potentiel échange 3115E
- Mot clé (en)
- Electron affinity Affinity Correlation Hardness Transition energy Energy Excited state Theoretical study Density functional Shape Ionization Hartree Fock model Density functional method Orbital Exchange potential
- Mot clé (es)
- Afinidad electrónica Afinidad Correlación Dureza Energía transición Energía Estado excitado Estudio teórico Funciónal densidad Forma Ionización Modelo Hartree Fock Orbital Potencial intercambio
- Classification
- Discipline
- General chemistry and physical chemistry
- Provenance
- Inist-CNRS
- Base de données
- PASCAL
- Identifiant INIST
- 27775128
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1039/c3cp52547c 
https://dx.doi.org/10.1039/c3cp52547c
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