S. Sheybani-Deloui, J. Norooz Oliaee, M. Rezaei, N. Moazzen- Ahmadi Department of Physics and Astronomy University of Calgary A.R.W. Mckellar Steacie Institute.

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Presentation transcript:

S. Sheybani-Deloui, J. Norooz Oliaee, M. Rezaei, 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

 Objectives  Theoretical Calculations  Observed Spectra  Experimental Rotational Constants  Inter-conversion Tunneling Motion in C 2 H 2 dimer  Experimental Structure

N 2 O-C 2 H 2 OCS-C 2 H 2 Near parallel structure Near parallel structure C s symmetry 1 C s symmetry 2 1. M. Dehghany, Mahin Afshari, J. Norooz Oliaee, N. Moazzen-Ahmadi, A.R.W. McKellar, Chemical Physics Letters 473, 26 (2009). 2. J. Norooz Oliaee, Mahin Afshari, M. Dehghany, N. Moazzen-Ahmadi, A.R.W. McKellar, Journal of Molecular Spectroscopy 157,133 (2009).

J. Norooz Oliaee, A.R.W. McKellar. N. Moazzen-Ahmadi, Chemical Physics Letters, 512(2011), p.167. Second Lowest energy isomers Loose barrel Shape structures Lowest energy isomers Planar structures C s symmetry c a b d

 Lowest energy minima of N 2 O-(C 2 H 2 ) cm -1  Observed Planar Structure  Second lowest energy minima cm -1 E/cm A/MHz3142 B/MHz1075 C/MHz E/cm A/MHz2174 B/MHz1788 C/MHz

Theoretical Values: R(10,1) (Å) R(5,1) (Å) A(5,1,2)85.331˚ A(6,5,1) ˚ A(10,1,2)27.402˚ A(11,10,1)33.106˚

Jet Trigger 12 bit DAQ Card Timer Controller Card (CTR05) DAQ Trigger Gas Supply Ref. Gas Jet Signal IR Detectors Etalon QCL PZT Controller Function Generator Valve Controller (Iota One) Experimental Setup

(6) A”/MHz B”/MHz C”/MHz A'/MHz B'/MHz C'/MHz 9.1 Inertial defect/Amu. Å Multiplied by 2

(4) A”/MHz B”/MHz C”/MHz A'/MHz B'/MHz C'/MHz 9.2 Inertial defect/Amu. Å Multiplied by 2

(7) A”/MHz B”/MHz C”/MHz A'/MHz B'/MHz C'/MHz 8.3 Inertial defect/Amu. Å Multiplied by 2

Rotational Constants Experimental data (MHz) Theoretical data (MHz) Cal.-Exp. (MHz) A (N 2 O-(C 2 H 2 ) 2 ) (1) B (N 2 O-(C 2 H 2 ) 2 ) (0.2) C (N 2 O-(C 2 H 2 ) 2 ) (0.1) A (N 2 O-(C 2 D 2 ) 2 ) (1.8) B (N 2 O-(C 2 D 2 ) 2 ) (0.1) C (N 2 O-(C 2 D 2 ) 2 ) (0.09) A ( 15 N 2 O-(C 2 H 2 ) 2 ) (5.9) B ( 15 N 2 O-(C 2 H 2 ) 2 ) (0.1) C ( 15 N 2 O-(C 2 H 2 ) 2 ) (0.2)

~33 cm -1

Experimental Values: B(10,1) B(5,1) A(5,1,2) A(6,5,1)? A(10,1,2) A(11,10,1)?

Experimental StructureTheoretical Structure B(10,1)5.035(Å) B(5,1)3.292(Å) A(5,1,2)85.331˚ A(6,5,1)?100.31˚ A(10,1,2)27.401˚ A(11,10,1)?33.106˚

K. H. Michaelian Natural Resources Canada, CANMET Western Research Center