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Terrance J. Codd, Mourad Roudjane, Ming-Wei Chen, and Terry A. Miller The Ohio State University.

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Presentation on theme: "Terrance J. Codd, Mourad Roudjane, Ming-Wei Chen, and Terry A. Miller The Ohio State University."— Presentation transcript:

1 Terrance J. Codd, Mourad Roudjane, Ming-Wei Chen, and Terry A. Miller The Ohio State University

2 Introduction and Motivation 7062.25 cm -1 b 15109 cm -1 a a. R. T. Carter, K. F. Schmidt, H. Bitto, J. R. Huber, Chem. Phys. Lett., 257, 297-302 (1996) b. K. Takematsu, N. C. Eddingsaas, D. J. Robichaud, M. Okumura, Chem. Phys. Lett., 555, 57-63 (2013)

3 Previous Work a. A. Deev, J. Sommar, M. Okumura. J. Chem. Phys, 122, 224305 (2005). b. M. E. Jacox, W. E. Thompson. J. Phys. Chem. A, 114, 4712-4718 (2010). c. K. Takematsu, N. C. Eddingsaas, D. J. Robichaud, M. Okumura, Chem. Phys. Lett., 555, 57-63 (2013)

4 NO 3 a. M. Okumura, J. F. Stanton, A. Deev, and J. Sommar, Phys. Scr., 73, C64-C70 (2006)

5 a.u. wavenumber (cm -1 ) a.u. Jet-Cooled CRDS Data

6 75007600770078008100820083008400 wavenumber Room Temperature Jet Cooled Room Tem vs Jet Cooled Room temperature data from: A. Deev, J. Sommar, M. Okumura. J. Chem. Phys, 122, 224305 (2005).

7 Anharmonic Analysis We previously presented an anharmonic treatment of many of the assigned features in our spectrum a.u. wavenumber (cm -1 ) Mode  exe v1780.88.6 v2711.69.9 v4532.0-- Origin7062.25 RMS Error =7.35

8 Jahn-Teller Calculation T. A. Barckholtz, T. A. Miller, Int Rev in Phys. Chem.17, 435-524 (1998)

9 ≈ ≈ 7062.3 cm -1 ≈ Vibronic Structure ≈≈

10 ≈≈ ≈ Perpendicular Bands = 2 1 vibrational frequency (vibrational symmetry ) (4 1 vibronic levels + )

11 ≈≈ ≈ Perpendicular Bands = 2 1 vibrational frequency (vibrational symmetry ) (4 1 vibronic levels + ) a. K. Takematsu, N. C. Eddingsaas, D. J. Robichaud, M. Okumura, Chem. Phys. Lett., 555, 57-63 (2013)

12 Coupling Strength: Possibilities We consider the possibility that the coupling could be either relatively weak or strong The majority of the band assignments do not change regardless of which case is chosen, these mostly correspond to those assignments made in the anharmonic analysis. We first look at the weak coupling assumption which largely corresponds to the analysis reported last year.

13 However, the band at 8332.8 cm -1 and two higher frequency perpendicular bands unassigned. We found no evidence of bilinear coupling between 1 and 4 as had been previously suggested to explain irregularity in the frequencies of those bands. a.u. Weak Coupling

14 Strong Coupling

15 a.u. wavenumber (cm -1 ) a.u.

16 Strong Coupling Low Energy ValueError 3  1435.6 cm -1 1.5 cm -1 D3.210.02 K0.2440.001 4  528.2 cm -1 0.6 cm -1 D0.000.030 K0.0220.004 High Energy ValueError 3  1434.7 cm -1 1.1 cm -1 D3.200.01 K0.2440.000 4  530.7 cm -1 0.2 cm -1 D0.000.010 K0.0210.001 AssignmentExperimental Low EnergyError High EnergyError Origin a 7062.3-- 3 1 0 a 2 '‘ a 7070.37070.5-0.27070.5-0.2 4 1 0 e'' (2 1 0 4 1 0 )7601.6 07603.8-2.2 4 1 0 a 1 ''7601.87596.25.67598.33.5 4 2 0 a 1 ''8118.98118.60.38123.5-4.6 4 2 0 e'' (2 1 0 4 1 0 )8131.78133.2-1.58137.7-6 3 1 0 e'' (2 1 0 3 1 0 )8218.68220.3-1.78219-0.4 3 1 0 a 1 ''8332.88333-0.28332.80 3 2 0 e'' (2 1 0 3 2 0 )8409.78409.40.38409.70 4 3 0 a 1 ''8665.18666.6-1.58673.2-8.1 3 1 0 4 1 0 a 1 ''8755.787541.78754.90.8 4 1 0 e'' (2 3 0 4 1 0 )7593.67590.23.4 4 3 0 e'' (2 1 0 4 3 0 )8687.68674.213.4 3 1 0 4 1 0 e'' (2 1 0 3 1 0 4 1 0 )8757.48749.38.1 3 1 0 4 2 0 a 1 ''9271.99280.2-8.3 4 5 0 a 1 ''9704.29703.90.3 4 5 0 a 1 ''9726.99722.14.8 RMS Error = 2.05RMS Error = 5.52 a. K. Takematsu, N. C. Eddingsaas, D. J. Robichaud, M. Okumura, Chem. Phys. Lett., 555, 57-63 (2013)

17 Strong Coupling AssignmentExperimental Low EnergyError High EnergyError Origin a 7062.3-- 3 1 0 a 2 '‘ a 7070.37070.5-0.27070.5-0.2 4 1 0 e'' (2 1 0 4 1 0 )7601.6 07603.8-2.2 4 1 0 a 1 ''7601.87596.25.67598.33.5 4 2 0 a 1 ''8118.98118.60.38123.5-4.6 4 2 0 e'' (2 1 0 4 1 0 )8131.78133.2-1.58137.7-6 3 1 0 e'' (2 1 0 3 1 0 )8218.68220.3-1.78219-0.4 3 1 0 a 1 ''8332.88333-0.28332.80 3 2 0 e'' (2 1 0 3 2 0 )8409.78409.40.38409.70 4 3 0 a 1 ''8665.18666.6-1.58673.2-8.1 3 1 0 4 1 0 a 1 ''8755.787541.78754.90.8 4 1 0 e'' (2 3 0 4 1 0 )7593.67590.23.4 4 3 0 e'' (2 1 0 4 3 0 )8687.68674.213.4 3 1 0 4 1 0 e'' (2 1 0 3 1 0 4 1 0 )8757.48749.38.1 3 1 0 4 2 0 a 1 ''9271.99280.2-8.3 4 5 0 a 1 ''9704.29703.90.3 4 5 0 a 1 ''9726.99722.14.8 RMS Error = 2.05RMS Error = 5.52 a. K. Takematsu, N. C. Eddingsaas, D. J. Robichaud, M. Okumura, Chem. Phys. Lett., 555, 57-63 (2013) Low Energy ValueError 3  1435.6 cm -1 1.5 cm -1 D3.210.02 K0.2440.001 4  528.2 cm -1 0.6 cm -1 D0.000.030 K0.0220.004 High Energy ValueError 3  1434.7 cm -1 1.1 cm -1 D3.200.01 K0.2440.000 4  530.7 cm -1 0.2 cm -1 D0.000.010 K0.0210.001

18 3 Potential Energy Surface The JT stabilization energy (E min – E symm ) is -5740 cm -1 There is also a large pseudo-rotational barrier of 2250 cm -1 between the equivalent minima Q+Q+ Q-Q-

19 a.u. JT Progressions 539.5 cm -1 517.1 cm -1 546.2 cm -1 422.9 cm -1 516.2 cm -1 The 4 progression is somewhat irregular as would be expected with weak JT coupling Interestingly, the progression in 4 off of the 3 1 0 band is even more irregular and shows a large deviation from 4 alone.

20 Conclusions a. K. Takematsu, N. C. Eddingsaas, D. J. Robichaud, M. Okumura, Chem. Phys. Lett., 555, 57-63 (2013)

21 Acknowledgements Terry Miller Miller Group Neal Kline Rabi Chhantyal-Pun Mourad Roudjane Meng Huang Ming-Wei Chen  Mitchio Okumura for allowing the use of his data NSF - $$$ You for your attention!  Currently at University of Illinois Urbana-Champaign

22 Jahn-Teller Theory

23 Jahn-Teller Hamiltonian

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