Infrared spectroscopy of two isomers of the OCS-CS 2 complex J. Norooz Oliaee, M. Dehghany, Mahin Afshari, N. Moazzen-Ahmadi Department of Physics and.

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Presentation transcript:

Infrared spectroscopy of two isomers of the OCS-CS 2 complex J. Norooz Oliaee, M. Dehghany, Mahin Afshari, N. Moazzen-Ahmadi Department of Physics and Astronomy, University of Calgary A. R. W. McKellar Steacie Institute for Molecular Sciences, National Research Council of Canada

Outline Previous work on OCS-CS 2 Our recent work on OCS-CS 2 Comparison with similar species OCS-CO 2 CO 2 -CS 2 Summary 2/11

FTMW Observation OCS-CS 2 dimer: Previous Work ORIENT Semi-Empirical Modeling ORIENT Semi-Empirical Modeling 3/11

OCS-CS2 dimer: Our recent work Infrared observation of the lowest-energy isomer of OCS-CS 2 at ~ cm -1 Structure I C s symmetry Planar a- and ~ cm -1 Blank regions indicate OCS absorption lines. 4/11

Infrared observation of the intermediate-energy isomer of OCS-CS 2 at ~ cm -1 Blank regions indicate OCS absorption lines. Structure II C s symmetry Non-planar Predominantly ~ cm -1 OCS-CS2 dimer: Our recent work Side view Top view 5/11

a c b Structure of the intermediate-energy isomer of OCS-CS 2 Structure II C s symmetry Non-planar Predominantly ~ cm -1  R CM Rotational and Structural Parameters Comparison Table A/MHzB/MHzC/MHzR CM /Å  / ° Dihedral/ ° Peebles’ Group* Our Group (4.5)997.8(1.8)864.13(33)3.5578(17)74.89(46)Crossed * Semi-empirical modelling by ORIENT program OCS-CS2 dimer: Our recent work 6/11

Comparison with similar species: OCS-CO 2 dimer: previous studies FTMW observation of the planar S-interior slipped near-parallel OCS-CO 2 dimer ab initio calculations for O-interior slipped near-parallel OCS-CO 2 dimer 7/11

Comparison with similar species: OCS-CO 2 dimer: Our recent studies Isomer a structural parameters R CM /Å  1 / °  2 / ° Novick et al * 3.552(3)68.94(30)78.93(57) Our Group (10)69.7(4)78.7(3) Isomer b structural parameters R CM /Å  1 / °  2 / ° Valdes et al † Our Group (10)118.0(5)135.8(3) * FTMW observation † ab initio calculations at the MP2/cc-pVTZ cm cm -1 8/11

Comparison with similar species: CO 2 -CS 2 dimer: previous studies ~ cm -1 with R CM =3.392 (Å) 9/11

Lowest-energy isomer Intermediate- energy isomer Highest-energy isomer OCS-CS 2 OCS-CO 2 CO 2 -CS 2 Summary  MW 1  IR   MW 2  IR 3  MW 4  IR 1 Josh J. Newby et al, Phys. Chem. Chem. Phys. 7, (2005) 2 Stewart E. Novick et al, J. Chem. Phys. 88, 687 (1988) 3 M. Dehghany et al, J. Chem. Phys. 130, (2009) 4 C. C. Dutton et al, J. Phys. Chem. A 102, (1998) 10/11

Thanks for your attention!

Structural parameters for OCS-CS2 Structure I* R CM /Å  / °  / ° Inertial fit (2)79.4(4)105.3(2) Ab initio ORIENT * Josh J. Newby et al, Phys. Chem. Chem. Phys. 7, (2005)

Structural parameters for OCS-CS2 Structure I ParameterStructure I Structure IIStructure IIIAb initioExperimental Relative energy/ cm A/MHz (9) B/MHz (6) C/MHz (3) * Josh J. Newby et al, Phys. Chem. Chem. Phys. 7, (2005)