Self-consistent-field-Xα-scattered-wave molecular orbital calculation of [CpMoS(μ-S)]2, a molecule that undergoes a photochemically induced isomerization
- Author
- BRUCE, M. R. M; BRUCE, A. E; TYLER, D. R
Columbia univ., dep. chemistry - Source
Polyhedron. 1985, Vol 4, Num 12, pp 2073-2081 ; ref : 19 ref
- CODEN
- PLYHDE
- ISSN
- 0277-5387
- Scientific domain
- Inorganic chemistry; Crystallography; Atomic molecular physics
- Publisher
- Elsevier Science, New York, NY
/
Elsevier Science, Oxford
- Publication country
- United Kingdom
- Document type
- Article
- Language
- English
- Keyword (fr)
- Complexe dinucléaire Complexe mu Complexe sulfuro Composé minéral Conformation Distribution charge électronique Energie transition Etude théorique Isomérisation Molybdène Complexe Molybdène Composé organique Molybdène(η5-cyclopentadiényl) complexe Méthode Xalpha SW Méthode Xalpha Niveau énergie électronique Orbitale antiliante Orbitale frontière Transfert charge intramoléculaire Transition électronique
- Keyword (en)
- Dinuclear complex Mu complex Thio complex Inorganic compound Conformation Electron charge distribution Transition energy Theoretical study Isomerization Molybdenum Complexes Molybdenum Organic compounds Xalpha method Electron energy level Antibonding orbital Frontier orbital Intramolecular charge transfer Electronic transition
- Keyword (es)
- Compuesto mineral Conformacion Distribucion de la carga electronica Isomerizacion Nivel de energia electronica Transicion electronica
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30A Electronic structure of atoms, molecules and their ions: theory / 001B30A15 Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) / 001B30A15B Statistical model calculations (including thomas-fermi and thomas-fermi-dirac models)
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 8820272
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/S0277-5387(00)86739-X 
https://dx.doi.org/10.1016/S0277-5387(00)86739-X
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