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STARK SPECTRUM SIMULATION OF $X_2Y_4$ ASYMMETRIC MOLECULES: APPLICATION TO ETHYLENE IN A MFI-TYPE HOST ZEOLITE

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/46364

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Title: STARK SPECTRUM SIMULATION OF $X_2Y_4$ ASYMMETRIC MOLECULES: APPLICATION TO ETHYLENE IN A MFI-TYPE HOST ZEOLITE
Creators: Sanzharov, M.; Boudon, V.; Loete, M.; Zvereva-Loete, N.; Ballandras, A.; Weber, G.; Rotger, M.
Issue Date: 2010
Abstract: We present the $D_{2h}TDS-ST$ ($D_{2h}-STARK$ Top Data System) program suite developed to simulate Stark spectra of any IR active rovibrational polyad of $X_2Y_4$ ($D_{2h}$) asymmetric-top molecules. It is based on the $D_{2h}TDS$ package, released for studying any rovibrational band or polyad in the abscence of an electric field 95 (2005) 521-538.}$^,$ 251 (2005) 102-113.}. The $D_{2h}TDS-ST$ suite consists in a series of FORTRAN programs called by a script. For calculation of Stark spectra we obtained the expressions of the dipole moment and polarizability operators of $X_2Y_4$ molecules, using a tensorial formalism 217 (2003) 239-248.} analogous to the one developed for tetrahedral and octahedral molecules 228 (2004) 620-634.}. The developed program suite was used to estimate an effective average field in a cavity of a MFI-type host zeolite by comparison, with vibrational absorption spectra of ethylene in MFI-zeolite that have been recorded.
URI: http://hdl.handle.net/1811/46364
Other Identifiers: 2010-MF-10
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