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THE ν 9  (A 1 ) B-TYPE BAND NEAR 366.404 cm THE ν 9  (A 1 ) B-TYPE BAND NEAR 366.404 cm

THE ν 9 (A 1 ) B-TYPE BAND NEAR 366.404 cm - PowerPoint Presentation

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THE ν 9 (A 1 ) B-TYPE BAND NEAR 366.404 cm - PPT Presentation

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

propane 13c band v26 13c propane v26 band amp type gscd state cls residuals ground constants branch observations 2v9 fit normal teil

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Slide1

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, CanadaSlide2
Slide3

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 ObservationsSlide11
Slide12

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

1-13CSlide16
Slide17

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,