Ab initio molecular orbital calculations of conformational energies of ethyl methyl ether : basis set and electron correlation effects
- Author
- TSUZUKI, S; TANABE, K
National chemical lab. industry, Tsukuba, Ibaraki 305, Japan - Source
Journal of the Chemical Society. Faraday transactions. 1991, Vol 87, Num 19, pp 3207-3211 ; ref : 37 ref
- Document type
- Article
- Language
- English
- Keyword (fr)
- Barrière rotation Composé aliphatique saturé Composé organique Conformation Corrélation électronique Energie totale Ether Etude théorique Fonction polarisation Méthode ab initio Orbitale gaussienne Partition Moller Plesset Rotation interne Théorie Hartree Fock Transition vibrationnelle Energie conformationnelle Ether(éthyl méthyl) Programme GAUSSIAN 82 Programme GAUSSIAN 86
- Keyword (en)
- Rotation barrier Saturated aliphatic compound Organic compounds Conformation Electron correlation Total energy Ether Theoretical study Polarization function Ab initio method Gaussian orbital Moller Plesset partition Internal rotation Hartree Fock theory Vibrational transition
- Keyword (es)
- Barrera rotación Compuesto alifático saturado Compuesto orgánico Conformación Correlación electrónica Energía total Eter Estudio teórico Función polarización Método ab initio Orbital gaussiano Partición Moller Plesset Rotación interna Teoría Hartree Fock 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
- 5241436
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/ft9918703207 
https://dx.doi.org/10.1039/ft9918703207
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