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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 Stark spectrum simulation of X 2 Y 4 asymmetric molecules: application to ethylene in a MFI-type host zeolite M. Sanzharov, M. Rotger, V. Boudon, M. Loëte, N. Zvereva-Loëte, A. Ballandras, G. Weber Stark spectrum simulation of X 2 Y 4 asymmetric molecules: application to ethylene in a MFI-type host zeolite M. Sanzharov, M. Rotger, V. Boudon, M. Loëte, N. Zvereva-Loëte, A. Ballandras, G. Weber Laboratoire interdisciplinaire Carnot de Bourgogne, UMR 5209 CNRS - Université de Bourgogne 9 av. A. Savary, BP 47870, F-21078 DIJON Cedex – France
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010Contents 1. Introduction 2. Theoretical model 3. Experimental details 4. Simulations 5. Conclusion and perspectives
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 1.Introduction
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 Porosity of MFI zeolite Adsorption of ethylene on highly siliceous ZSM-5 zeolite Approaches ab initio calculations of ethylene in zeolithe ab initio calculations for ethylene-ethylene complex Stark calculations
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 2. Theoretical model
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 Lmvalue 00 2-20 20 20 210 220 mXYZ 10 0001 0 and are rovibrational operators Stark Hamiltonian
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 Initial Hamiltonian Effective Hamiltonian t – model parameters V – vibrational operator R - rotational operator Rovibrational coupled basis The zero-field Hamiltonian operator
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 Selection rules Stark matrix Evolution of the energy levels with the rise of an electric field
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 -the Loschmidt constant L=2,686754.10 19 cm -1 -the reference temperature T 0 =273,15 K -the temperature of gas T in K -the partition function of system Q(T) Stark electric dipole moment intensities
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 The truncation of Stark matrix problem (I)
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 The truncation of Stark matrix problem (II)
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 3. Experimental details
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 In situ experimental set-up UHV magnetic sample transporter Baratron pressure gauges (10 et 1000 hPa) Infrared cell Input of dry nitrogen gas Heat chamber Gas supply & high vacuum Gas and vacuum valves
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 4. Simulations
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 Spectrum simulation of the 12 band with a zero-field
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 High resolution Stark spectrum
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 Comparison 95,5 mbar, M max =20, Res=3 cm -1
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 5. Conclusion and perspectives
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65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 Conclusion and perspectives - For the value of an electric field E≈10 GV/m we observe a shift of the ν 12 band of Δω=8 cm -1 - The obtained results are consistant with the experimental results and the results of ab initio calculations (5.14 GV/m with PBE1PBE/6-31++(2d,2p) level of theo - The obtained results are consistant with the experimental results and the results of ab initio calculations (5.14 GV/m with PBE1PBE/6-31++(2d,2p) level of theory) - Stark spectrum simulation of the 9 and 11 bands - Stark Raman spectra - Multipole electric fields
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