Stark Spectrum Simulation of X_2Y_4 Asymmetric Molecules: Application to Ethylene in a Mfi-Type Host Zeolite

Details Stark Spectrum Simulation of X_2Y_4 Asymmetric Molecules: Application to Ethylene in a Mfi-Type Host Zeolite Stark Spectrum Simulation of X_2Y_4 Asymmetric Molecules: Application to Ethylene in a Mfi-Type Host Zeolite

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confemf10s&link_type=abstract

"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec

Computer Science

Infrared/Raman (Vibrational)

Scientific paper

We present the D2hTDS-ST (D2h-STARK Top Data System) program suite developed to simulate Stark spectra of any IR active rovibrational polyad of X_2Y_4 (D2h) asymmetric-top molecules. It is based on the D2hTDS package, released for studying any rovibrational band or polyad in the abscence of an electric field. The D2hTDS-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 analogous to the one developed for tetrahedral and octahedral molecules. 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.
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Ch. Wenger, V. Boudon, M. Rotger, J.-P. Champion and M. Sanzharov, J. Mol. Spectrosc. 251 (2005) 102-113.
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