Structural changes as a function of torsional motion studied by ab initio calculations. II: X2A-AX2 (A = N,P and X = H, F, Cl) and some implications for electron diffraction analysis
- Author
- MASTRYUKOV, V. S1 ; BOGGS, J. E1 ; SAMDAL, S
[1] Univ. Texas, dep. chemistry, Austin TX 78712, United States - Source
Journal of molecular structure. Theochem. 1993, Vol 288, Num 3, pp 225-234 ; ref : 18 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 Changement conformation Composé minéral Energie totale Etude théorique Longueur liaison Molécule polyatomique Diamine Diphosphine N2Cl4 N2F4 N2H4 P2Cl4 P2F4 P2H4
- Keyword (en)
- Bond angle Twist angle Ab initio calculations Conformational changes Inorganic compounds Total energy Theoretical study Bond lengths Polyatomic molecules
- Keyword (es)
- Angulo torsión Energía total
- 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
- 3903921
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
10.1016/0166-1280(93)87053-G 
https://dx.doi.org/10.1016/0166-1280(93)87053-G
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