Stark spectrum simulation for X2Y4 molecules: Application to the ν12 band of ethylene in a high-silica zeolite - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2012

Stark spectrum simulation for X2Y4 molecules: Application to the ν12 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 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)]10.1016/j.jqsrt.2010.08.023. 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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Chimie
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Dates et versions

hal-04237880 , version 1 (11-10-2023)

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Maxim Sanzharov, Maud Rotger, Michel Loëte, Vincent Boudon, Natalia Zvereva-Loëte, et al.. Stark spectrum simulation for X2Y4 molecules: Application to the ν12 band of ethylene in a high-silica zeolite. Journal of Chemical Physics, 2012, 136 (13), ⟨10.1063/1.3700342⟩. ⟨hal-04237880⟩
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