The effect of dynamical correlation on the valence wavefunction of molecules : dressed complete active space self-consistent field calculations
- Author
- CLOTET, A; DAUDEY, J. P; MALRIEU, J. P; RUBIO, J; SPIEGELMANN, F
CNRS Univ. Paul Sabatier, lab. physique quantique, Toulouse 31062, France - Source
Chemical physics. 1990, Vol 147, Num 2-3, pp 293-307, 15 p ; ref : 29 ref
- CODEN
- CMPHC2
- ISSN
- 0301-0104
- Scientific domain
- Metallurgy, welding; Atomic molecular physics; Condensed state physics; Polymers, paint and wood industries
- Publisher
- Elsevier, Amsterdam
- Publication country
- Netherlands
- Document type
- Article
- Language
- English
- Keyword (fr)
- Azote Molécule Composé minéral Corrélation électronique Distribution charge électronique Elément matriciel Energie liaison Etude théorique Fonction onde Hamiltonien Lithium Molécule Longueur liaison Molécule diatomique Méthode CAS SCF Méthode liaison valence Structure électronique Transition vibrationnelle
- Keyword (en)
- Nitrogen Molecules Inorganic compound Electron correlation Electron charge distribution Matrix element Binding energy Theoretical study Wave function Hamiltonian Lithium Molecules Bond length Diatomic molecule CAS SCF method Valence bond method Electronic structure Vibrational transition
- Keyword (es)
- Nitrógeno Compuesto inorgánico Correlación electrónica Distribución carga electrónica Elemento matricial Energía enlace Estudio teórico Función onda Hamiltoniano Litio Longitud enlace Molécula diatómica Método CAS SCF Método enlace valencia Estructura electrónica Transición vibracional
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30A Electronic structure of atoms, molecules and their ions: theory / 001B30A25 Electron correlation calculations for atoms and molecules
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 19465036
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
10.1016/0301-0104(90)85045-X 
https://dx.doi.org/10.1016/0301-0104(90)85045-X
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