1. First High Resolution IR Spectra of 2,2-D2-Propane The v20 (B1) A-Type Band Near cm-1. Determination of Ground and Upper State Constants
Daniel Gjuraj, Department of Physics, Iona College, New Rochelle, NY, USA; Stephen J. Daunt, Robert Grzywacz, Department of Physics and Astronomy, The University of Tennessee, Knoxville, TN, USA; Walter Lafferty, Optical Technology Division, National Institute of Standards and Technology, Gaithersburg, MD, USA; Jean-Marie Flaud, CNRS, Univerités Paris Est Créteil et Paris Diderot, LISA, Créteil, France; Brant E. Billinghurst, EFD, Canadian Light Source Inc., Saskatoon, Saskatchewan, Canada;

2. Propane Molecule
M. Villa, M. L. Senent and M. Carvajal. PCCP 15, (2013)

3. Fundamental frequencies of Propane Isotopes
M. Villa, M. L. Senent and M. Carvajal. PCCP 15, (2013)

4. Fundamentals zoomed in

5. Discussion on non standard orientation of molecule
Will get slides
J. M Flaud, W. J. Lafferty, M. Herman. J. Chem. Phys. 114, 9361 (2001)
J. N. Gayles, Jr. and W. T King. Spectrochim. Acta 21, 543 (1965)

6. Notation being used in this Presentation
The notation being used here is the same as that in Flaud, Lafferty & Herman JCP (2001) and Villa et al. PCCP (2013)
Mode numbering same as Shimanouchi in his NBS books
This differs from Gayles & King, Pearce & Levin and most astronomical and other papers before 2000.
J. N. Gayles, Jr. and W. T King, Spectrochim.
Acta 21, 543 (1965)

7. Fundamental Vibrations of 2,2-D2-Propane
15*(20)
Square off the 15
Most recent publish of this spectrum
Add gayles and king
J. N. Gayles, Jr. and W. T King. Spectrachimica Acta 21, 543 (1965)

8. Gayles and King had the most recent data on 2,2-D2-propane up until now
J. N. Gayles, Jr. and W. T King, Spectrochim. Acta 21, 543 (1965)

9. Canadian Light Source (CLS)

10. CLS Far-IR Beamline
IFS125 HR

11. Full Survey Scan
0.197 torr; 𝓁 = 72m; Δv = cm-1; 219 scans

12. Survey Scan of v20 (B1) for 2,2-D2- Propane

13. v20 (B1) A-type Band qQK(J) qPK(J) qRK(J) 10 9 8 7 6 5 4 3 1 2 3 4 5 61 2 3 4 5 6 7 8 9

14. Assignment Method
Plotted out small sections using Bruker OPUS software; taped them together to make a continuous roll
Used dividers and estimated A, B, C values to assign qPK & qRK J-clump features
Then use dividers and estimated B bar to find and assign corresponding P and R line each K subband

15. Assignment Method
Convert OPUS files to data point (x,y) files and load into PGOPHER program
Put estimated A,B,C and v0 values into PGOPHER program and simulate spectrum
Used the divider assignments to connect the assigned observed to the simulated lines
Fit lines to get better A,B,C and origin values
Extend assignments and eventually add Centrifugal Distortion Terms

16. Visual Quality of Fit 7, 6 (12) 1, 12(12) 5, 8 (12) 7, 5 (12)
8, 5 (12)
7, 5 (12)
8, 4 (12)
6, 7 (12)
5, 7 (12)
3, 8(11)
0, 12(12)
2, 9(11)
2, 11 (12)
6, 6 (12)
9, 4 (12)
9, 3 (12)
10, 3 (12)
11, 2 (12)
10, 2 (12)
11, 1 (12)
12, 1(12)
12, 0(12)

17. Main Hot band Region in v20
Could be anything

18. Slight Perturbations in v20

19. Global Torsional Splittings in all Other Observed Bands
Small section of v26 (B2) C-type band

20. Central Q branch
Origin located at

21. Residuals for v20 Band using all lines

22. Residuals for v20 Band using GSCD

23. Ground State Constants in (cm-1) for 2,2-D2- Propane

24. Upper State Constants

25. Acknowledgements Iona College Physics Department
Iona College School of Arts & Science Dean’s Office
UTK Department of Physics & Astronomy
Canadian Light Source and its support agencies (NSERC, USask, Province of Saskatchewan)
NIST