Ab initio quantum study of formamide-formamidic acid tautomerization
- Author
- XIAO-CHUAN WANG; NICHOLS, J; FEYEREISEN, M; GUTOWSKI, M; BOATZ, J; HAYMET, A. D. J; SIMONS, J
Univ. Utah, chemistry dep., Salt Lake City UT 84112, United States - Source
Journal of physical chemistry (1952). 1991, Vol 95, Num 25, pp 10419-10424 ; ref : 17 ref
- CODEN
- JPCHAX
- ISSN
- 0022-3654
- Scientific domain
- General chemistry, physical chemistry; Metallurgy, welding; Atomic molecular physics
- Publisher
- American Chemical Society, Washington, DC
- Publication country
- United States
- Document type
- Article
- Language
- English
- Keyword (fr)
- Carboxamide Composé organique Conformation Energie totale Etat transition Etude théorique Fonction polarisation Mode vibration Méthode SCF Méthode ab initio Orbitale gaussienne Tautomérie Formamide
- Keyword (en)
- Carboxamide Organic compounds Conformation Total energy Transition state Theoretical study Polarization function Vibrational mode SCF method Ab initio method Gaussian orbital Tautomerism
- Keyword (es)
- Carboxamida Compuesto orgánico Conformación Energía total Estado transitorio Estudio teórico Función polarización Modo de vibración Método SCF Método ab initio Orbital gaussiano Tautomeria
- 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) / 001B30A15C Semi-empirical and empirical calculations (differential overlap, hückel, ppp methods, etc.)
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 5253741
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
10.1021/j100178a032 
https://dx.doi.org/10.1021/j100178a032
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