FIRST HIGH RESOLUTION IR SPECTRA OF 1-13C-PROPANE

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Presentation transcript:

FIRST HIGH RESOLUTION IR SPECTRA OF 1-13C-PROPANE THE ν9 (A1) B-TYPE BAND NEAR 366.404 cm−1 & THE ν26 (B2) C-TYPE BAND NEAR 748.470 cm−1 Determination of Ground and upper state constants Stephen J. Daunt, Robert Grzywacz Dept. Physics & Astronomy, The University of Tennessee, Knoxville, TN Walter J. Lafferty Optical Technology Division, NIST, Gaithersburg, MD Jean-Marie Flaud Universités Paris Est Créteil et Paris Diderot, LISA, Créteil, France Brant Billinghurst Canadian Light Source, University of Saskatchewan, Saskatoon, SK, Canada

CLS Far-IR Beamline Brant 2m White cell Bruker IFS125 HR

CLS Survey Scan of 1-13C-Propane P = 0.083 Torr L = 72 meters Res. = 0.0009 cm-1 T = room v26(B2) v21(B1) v20(B1) CO2 v8(A1) v7(A1)

V26 (B2) C-Type Band of 1-13C-Propane The CH2 Rocking Mode V26 CLS Data PGO Simulation

Comparison of v26 Band Origins for 2-13C and 1-13C Propanes 748.4705 cm-1 746.614 cm-1 Normal Species v0 = 748.530 cm-1

1-13C-Propane v26 Central Q-Branch Region

1-13C-Propane v26 R-Side Q-Branches rQ7 rQ8 rQ9 rQ10 rQ11

1-13C-Propane v26 pQ4-Branch

Residuals for v26 1-13C-Propane cm-1 4966 Observations

Residuals for GSCD Fit of v26 for 1-13C-Propane 3634 Observations

Ground State Constants 1-13C-Propane from v26 (GSCD) Constants (in cm-1) Ab Initio1 Lide MW 1 - Villa, Senent & Carvajal, PCCP 15, 10258 (2013)

Work still needing to be done on this band: Try to assign lines from the (2v9-v9) hot band since Walter & Jean-Marie showed in their analysis of the normal propane that the 2v9 state is the perturber of v26 Ka> 15 levels Fit the data for v26 and 2v9 together including the A-type Coriolis coupling between these states Produce a new simulated spectrum which can reproduce all Ka values observed in the CLS data

V9 (B2) B-Type Bands - The CCC Bending Modes Fringing reduced 1-13C 2-13C

V9 (B2) B-Type Band CCC Bending Mode CLS Data PGO Calc.

1-13C- Propane v9 R-Side Q-Branches rQ9 rQ10 rQ11 rQ12

1-13C- Propane v9 pQ5 Q-Branch Region

GSCD Residuals for v9 of 1-13C-Propane 3691 Obs. Avg. Error = 0.0002197 cm-1

Ground State Constants 1-13C-Propane from v9 (GSCD) Constants (in cm-1) Ab Initio1 Lide MW 1 - Villa, Senent & Carvajal, PCCP 15, 10258 (2013)

Residuals for All Line Fit of v9 for 1-13C-Propane 5895 Observations

Acknowledgements UTK & Dept. of Physics & Astronomy Canadian Light Source and its support agencies (NSERC, USask, Province of Saskatchewan) NIST Jon Hougen, Bob McKellar, Colin Western, Dennis Tokaryk, Scott Goudreau,