| Autor: |
Sanzharov, Maxim, Rotger, Maud, Loëte, Michel, Boudon, Vincent, Zvereva-Loëte, Natalia, Ballandras, Anthony, Weber, Guy |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 4/7/2012, Vol. 136 Issue 13, p134314-134314-10, 1p, 3 Diagrams, 2 Charts, 5 Graphs |
| Abstrakt: |
The influence of an electric field of silicalite-1-zeolite on the FTIR vibrational absorption spectrum of ethylene has been simulated and compared to experimental spectra. The presence of silicalite-1 produces a global shift and a change of the structure of vibrational bands. To explain the global shift of the ν12 band (CH2 scissor mode) and therefore to estimate an effective average field produced by silicalite-1, Stark calculations were performed. These calculations were based on a tensorial formalism implemented in the D2hTDS-ST package [M. Sanzharov, M. Rotger, C. Wenger, M. Loëte, V. Boudon, and A. Rouzée, J. Quant. Spectrosc. Radiat. Transf. 112, 41 (2011)]. The value of the field obtained using tensorial formalism (8-11 GV/m) is compared with values obtained using ab initio calculations. A theory of the molecular alignment in the electric field using tensorial formalism is also developed to model the interaction of ethylene in contact with a zeolite environment. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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