Studies of solvent effects using density functional theory. Co-operative interactions in H3N...HBr proton transfer
- Author
- RUIZ-LOPEZ, M. F; BOHR, F; MARTINS-COSTA, M. T. C; RINALDI, D
CNRS Univ. Nancy I, lab. chimie théorique, 54506 Vandoeuvre-lès-Nancy, France - Source
Chemical physics letters. 1994, Vol 221, Num 1-2, pp 109-116 ; ref : 56 ref
- CODEN
- CHPLBC
- ISSN
- 0009-2614
- Scientific domain
- General chemistry, physical chemistry; Atomic molecular physics; Condensed state physics
- Publisher
- Elsevier Science, Amsterdam
- Publication country
- Netherlands
- Document type
- Article
- Language
- English
- Keyword (fr)
- Ammoniac Angle liaison Bromhydrique acide Calcul SCF Composé minéral Etude théorique Fonctionnelle densité Force intermoléculaire Interaction électrostatique Longueur liaison Solvatation Structure moléculaire Système 2 molécules Transfert proton
- Keyword (en)
- Ammonia Bond angle Hydrobromic acid SCF calculations Inorganic compounds Theoretical study Density functional Intermolecular forces Electrostatic interaction Bond lengths Solvation Molecular structure Two molecule system Proton transfer
- Keyword (es)
- Funciónal densidad Interacción electrostática Sistema 2 moléculas Transferencia protón
- 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) / 001B30A15E Density-functional theory
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30A Electronic structure of atoms, molecules and their ions: theory / 001B30A70 Effects of atomic and molecular interactions on electronic structure / 001B30A70D Environmental and solvent effects
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 4057770
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
10.1016/0009-2614(94)87025-X 
https://dx.doi.org/10.1016/0009-2614(94)87025-X
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