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Article Dans Une Revue Journal of Chemical Physics Année : 2012

Stark spectrum simulation for X2Y4 molecules: Application to the nu(12) band of ethylene in a high-silica zeolite

Résumé

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 nu(12) 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. Loete, V. Boudon, and A. Rouzee, 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.
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Dates et versions

hal-00761309 , version 1 (05-12-2012)

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Maxim Sanzharov, Maud Rotger, Michel Loete, Vincent Boudon, Natalia Zvereva-Loete, et al.. Stark spectrum simulation for X2Y4 molecules: Application to the nu(12) band of ethylene in a high-silica zeolite. Journal of Chemical Physics, 2012, 136, pp.134314. ⟨10.1063/1.3700342⟩. ⟨hal-00761309⟩
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