Structural and energetic characteristics of electron deficient M2H6 compounds from a density functional approach
- Author
- BARONE, V1 ; ADAMO, C; FLISZAR, S; RUSSO, N
[1] Univ. Federico II, dip. chimica, 80134 Napoli, Italy - Source
Chemical physics letters. 1994, Vol 222, Num 6, pp 597-602 ; ref : 37 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)
- Aluminium hydrure Angle liaison Approximation densité spin locale Bore hydrure Composé minéral Energie liaison Entropie Etat vibrationnel Etude théorique Fonctionnelle densité Gallium hydrure Hydrogène composé Intensité raie Longueur liaison Métal groupe «IIIB» composé Optimisation Spectre IR Structure moléculaire Al H Al2H6 B H B2H6 Ga H Ga2H6
- Keyword (en)
- Aluminium hydrides Bond angle Local spin density approximation Boron hydrides Inorganic compounds Binding energy Entropy Vibrational states Theoretical study Density functional Gallium hydrides Hydrogen compounds Line intensity Bond lengths Group IIIB compounds Optimization Infrared spectra Molecular structure
- Keyword (es)
- Aproximación densidad espin local Funciónal densidad
- 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
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 4074579
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)00398-X 
https://dx.doi.org/10.1016/0009-2614(94)00398-X
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