STARK SPECTRUM SIMULATION OF $X_2Y_4$ ASYMMETRIC MOLECULES: APPLICATION TO ETHYLENE IN A MFI-TYPE HOST ZEOLITE
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Date
2010
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Publisher
Ohio State University
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.
Description
Author Institution: Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 5209 CNRS-Universite de Bourgogne, 9 avenue Alain Savary, B.P. 47870, F-21078 Dijon Cedex, France; Groupe de Spectrometrie Moleculaire et Atmospherique (GSMA), CNRS UMR 6089, Moulin de la Housse, BP 1039, Cases 16-17, F-51687 Reims Cedex 2, France