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High Resolution Infrared Spectrum and Global Analysis of ν 12, ν 5, and ν 12 +ν 6 -ν 6 in CH 3 SiH 3 L. Borvayeh, I. Ozier, A. Bauder, and N. Moazzen-Ahmadi.

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Presentation on theme: "High Resolution Infrared Spectrum and Global Analysis of ν 12, ν 5, and ν 12 +ν 6 -ν 6 in CH 3 SiH 3 L. Borvayeh, I. Ozier, A. Bauder, and N. Moazzen-Ahmadi."— Presentation transcript:

1 High Resolution Infrared Spectrum and Global Analysis of ν 12, ν 5, and ν 12 +ν 6 -ν 6 in CH 3 SiH 3 L. Borvayeh, I. Ozier, A. Bauder, and N. Moazzen-Ahmadi

2 σ=+1 σ=-1 σ= 0K=2 0 1 4 3 2 5 ground vibrational state 0 200 400 600 800 1000 Energy (cm -1 ) v6v6

3 V 5 = 1 V 12 = 1 400 0 200 600 800 1000 Energy (cm -1 ) 0 1 2 3 4 5 0 1 0 ground state v6v6

4 V 5 = 1 V 12 = 1 400 0 200 600 800 1000 Energy (cm -1 ) 0 1 2 3 4 5 0 1 0 ground state v6v6

5 V 5 = 1 V 12 = 1 400 0 200 600 800 1000 Energy (cm -1 ) 0 1 2 3 4 5 0 1 0 ground state v6v6

6 SourceBroadband radiation from the synchrotron at the Canadian Light Source (CLS) InterferometerBruker IFS 125HR DetectorCu:Ge photoconductor at 4.2 K Frequency region 400 to 750 cm -1 Resolution 0.000966 cm -1 Time per scan6 minutes (one direction) Calibration moleculesN 2 O, H 2 O and CO 2 Absorption path length8 meters Temperature233 K Pressure0.104 and 0.303 Torr Number of scans and accumulation time 76 scans at low p ( 7.6 hours) and 108 scans at high p (10.8 hours) EXPERIMENTAL CONDITIONS

7 EXP SIM 0 +1 +1 0,-1 +1 ±1±1 0 0 0+1 0 Frequency (cm -1 ) σ 12 Low pressure Absorbance RR 0 (22 ) RR 5 (7 ) RR 4 (10 ) RR 3 (13 ) RR 2 (16 ) RR 1 (19 ) 2.0 4.0 0 2.0 4.0 0

8 P10 0,1 P5 0 P0 1 P3 P0,P1 1 P1 0,0 P2,P3 P2 1 P3 1 1,1 1 P5 P6,P8 0,1 P6 P7 -1,0 P8 01 P9 0 J=24 σ Frequency (cm -1 ) 0,-10 EXP SIM 5 Low pressure P4 P4,P6 P9 Absorbance 0 1.0 2.0 3.0 0 1.0 2.0 3.0

9 P10 0,1 P5 0 P0 1 P3 P0,P1 1 P1 0,0 P2,P3 P2 1 P3 1 1,1 1 P5 P6,P8 0,1 P6 P7 -1,0 P8 01 P9 0 J=24 σ Frequency (cm -1 ) 0,-10 EXP SIM 5 Low pressure P4 P4,P6 P9 Absorbance 0 1.0 2.0 3.0 0 1.0 2.0 3.0 P1(25)

10 508.90508.85508.80508.75 Frequency (cm -1 ) PP 2 (16 ) QQ 8 (26 ) PP 9 (10 ) PP 1 (32 ) QQ 8 (25 ) PP 2 (29 ) PP 3 (13 ) PP 6 (18 ) QQ 8 (24 ) PP 0 (34 ) PP 6 (18 ) PP 7 (15 ) PP 3 (26 ) 10 101 0,-1 01 010010 σ SIM EXP 3 6 High pressure Absorbance 0 QQ 8 (23 ) PP 2 (29 ) PP 7 (15 ) PP 3 (13 ) 12 cold band 12 hot band 0 1.0 2.0 3.0 0 1.0 2.0 3.0

11 508.90508.85508.80508.75 Frequency (cm -1 ) PP 2 (16 ) QQ 8 (26 ) PP 9 (10 ) PP 1 (32 ) QQ 8 (25 ) PP 2 (29 ) PP 3 (13 ) PP 6 (18 ) QQ 8 (24 ) PP 0 (34 ) PP 6 (18 ) PP 7 (15 ) PP 3 (26 ) 10 101 0,-1 01 010010 σ SIM EXP 3 6 High pressure Absorbance 0 QQ 8 (23 ) PP 2 (29 ) PP 7 (15 ) PP 3 (13 ) 12 cold band 12 hot band 0 1.0 2.0 3.0 0 1.0 2.0 3.0

12 SUMMARY OF THE DATA SET AND QUALITY OF THE BEST FIT New Infrared Data Allowed bands 12, 5, ( 12 + 6 - 6) Forbidden series 3 6 (K=6, σ=-1), 3 6 (K=8, σ= 0), 5 6 (K=1, σ=-1) # of CLS infrared lines6856 Experimental error for ideal line0.00015 cm -1 K(max), J(max)15, 30 J(max) for 9 sub-bands in resonance ( 12 + 6) ↔ 5 35 New MW Data in ( 12 + 6 - 6) # of l-doubling lines (J=19 to 27)9 (all with σ=0) # of σ-components for (J=1 ← 0)3 Experimental error10 to 15 kHz Overall Fit # of lines8208 # of parameters varied75 Chisquare1279.6

13 V 5 = 1 V 12 = 1 400 0 200 600 800 1000 Energy (cm -1 ) 0 1 2 3 4 5 0 1 0 ground state v6v6 Coriolis Fermi

14 ACKNO W LEDGMENTS D. R. T. Appadoo (Canadian Light Source) A. R. W. McKellar (National Research Council of Canada) Staff at the Canadian Light Source

15 V 5 = 1 V 12 = 1 400 0 200 600 800 1000 Energy (cm -1 ) 0 1 2 3 4 5 0 1 0 ground state v6v6

16 CORIOLIS INTERACTIONS H(gs,ν 12 ) = X 1 J α O 1 + X 2 sin3α O 2 H(ν 5,ν 12 ) = q 5 { Y 1 J α O 1 + Y 2 sin3α O 2 } α is the torsional angle and J α is the torsional angular momentum. X 1, X 2, Y 1, Y 2 are molecular parameters. O 1 and O 2 are operators off-diagonal in v 12. X 1 /X 2 is known from theory. X 2 can be eliminated from the fit. Y 1 /Y 2 is not known from theory. Y 2 is varied stepwise in the fit.

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