1 amp THE ν 26 B2 CTYPE BAND NEAR 748470 cm 1 FIRST HIGH RESOLUTION IR SPECTRA OF 1 13 CPROPANE Determination of Ground and upper state constants Stephen J Daunt Robert ID: 639039
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THE ν9 (A1) B-TYPE BAND NEAR 366.404 cm−1 & THE ν26 (B2) C-TYPE BAND NEAR 748.470 cm−1
FIRST HIGH RESOLUTION IR SPECTRA OF 1-13C-PROPANE
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, CanadaSlide2Slide3
CLS Far-IR Beamline Bruker IFS125 HR2m White cellBrantSlide4
CLS Survey Scan of 1-13C-PropaneP = 0.083 TorrL = 72 metersRes. = 0.0009 cm-1 T = roomCO2v
26(B2)v8(A1)
v21(B1)
v
20
(B
1
)
v
7
(A
1
)Slide5
V26 CLS DataPGO SimulationV26 (B2) C-Type Band of 1-13C-PropaneThe CH2 Rocking ModeSlide6
Comparison of v26 Band Origins for 2-13C and 1-13C Propanes748.4705 cm-1
746.614 cm-1 Normal Speciesv0 = 748.530 cm-1 1-
13C
2-
13
CSlide7
1-13C-Propane v26 Central Q-Branch Region Slide8
1-13C-Propane v26 R-Side Q-BranchesrQ9rQ8rQ
7rQ10rQ11Slide9
1-13C-Propane v26 pQ4-BranchSlide10
Residuals for v26 1-13C-Propanecm-14966 ObservationsSlide11Slide12
Residuals for GSCD Fit of v26 for 1-13C-Propane 3634 ObservationsSlide13
Ground State Constants1-13C-Propane from v26 (GSCD)Constants (in cm-1) Ab Initio1
Lide MW1 - Villa, Senent & Carvajal, PCCP 15, 10258 (2013)Slide14
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 statesProduce a new simulated spectrum which can reproduce all Ka values observed in the CLS dataSlide15
2-13CV9 (B2) B-Type Bands - The CCC Bending Modes1-13CFringing reduced
1-13CSlide16Slide17
V9 (B2) B-Type Band CCC Bending ModeCLS DataPGO Calc.Slide18
1-13C- Propane v9 R-Side Q-BranchesrQ9 rQ10
rQ11 rQ12 Slide19
1-13C- Propane v9 pQ5 Q-Branch RegionSlide20
GSCD Residuals for v9 of 1-13C-Propane 3691 Obs.Avg. Error = 0.0002197 cm-1 Slide21
Ground State Constants1-13C-Propane from v9 (GSCD)
Constants (in cm-1) Ab Initio1 Lide MW
1 - Villa, Senent & Carvajal, PCCP 15, 10258 (2013)Slide22
Residuals for All Line Fit of v9 for 1-13C-Propane 5895 ObservationsSlide23
AcknowledgementsUTK & Dept. of Physics & AstronomyCanadian Light Source and its support agencies (NSERC, USask, Province of Saskatchewan)NISTJon Hougen, Bob McKellar, Colin Western, Dennis Tokaryk, Scott Goudreau,