Structural changes as a function of torsional motion studied by ab initio calculations. III: XA-AX (A = O, S and X = H, F, Cl) and implications on comparisons of structural parameters from ab initio calculations and electron diffraction, and on inclusion of rotational constants in an electron diffraction analysis
- Author
- SAMDAL, S1 ; MASTRYUKOV, V. S; BOGGS, J. E
[1] Oslo coll. eng., 0254 Oslo, Norway - Source
Journal of molecular structure. Theochem. 1994, Vol 309, Num 1, pp 21-30 ; ref : 20 ref
- CODEN
- JMOSB4
- ISSN
- 0166-1280
- Scientific domain
- Atomic molecular physics
- Publisher
- Elsevier Science, Amsterdam
- Publication country
- Netherlands
- Document type
- Article
- Language
- English
- Keyword (fr)
- Angle liaison Angle torsion Calcul ab initio Composé minéral Constante rotation Disulfane Etude théorique Hydrogène peroxyde Longueur liaison Cl2O2 Cl2S2 Dioxygényle dichlorure Dioxygényle difluorure Disulfane(dichloro) Disulfane(difluoro) F2O2 F2S2
- Keyword (en)
- Bond angle Twist angle Ab initio calculations Inorganic compounds Rotational constant Disulfane Theoretical study Hydrogen peroxide Bond lengths
- Keyword (es)
- Angulo torsión Constante rotación Disulfano
- 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) / 001B30A15A Ab initio calculations
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 4111244
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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