Lineshape analysis of CH3F-(ortho-H2)n absorption spectra in 3000 cm-1 region in solid para-H2 Yuki Miyamoto Graduate School of Natural Science and Technology,

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Lineshape analysis of CH3F-(ortho-H2)n absorption spectra in 3000 cm-1 region in solid para-H2 Yuki Miyamoto Graduate School of Natural Science and Technology, Okayama University, JAPAN Takamasa Momose Department of Chemistry, The University of British Columbia, CANADA and Hideto Kanamori Department of Physics, Tokyo Institute of Technology, JAPAN 67th International Conference on Molecular Spectroscopy, The Ohio State University, USA, June 18 – 22, 2012

CH3F in solid para-H2 K. Yoshioka and D. T. Anderson J. Chem. Phys. 119 4731 (2003) etc… ortho Low Regular series of lines due to CH3F-(ortho-H2)n in the ν3 and 2ν3 band High Y.-P. Lee, Y. –J. Wu and J. T. Hougen J. Chem. Phys. 129 104502 (2008) Assignment of other transitions with axial rotation structure ν1, 4 ν2, 5 ν6 in Ar in pH2

Question Only in the ν3 band ? Ans.; Other bands also consist of cluster components. (previous talk) In this talk, FTIR results will be presented.

FTIR Spectra in 3μm The 2859 band ? Three bands were observed. ν1 * in this talk, discussion will be focused on these three band and the ν3 band According to Lee et al…. 3010 cm-1 = ν4 2962 cm-1 = ν1 The 2859 band ? From gas phase experiments, 2859 cm-1 = 2ν5 strongly mixed with the ν1 via Fermi resonance

ortho-H2 Dependence 2ν5 ν1 250 ppm 3900 ppm 5500 ppm res. 0.1 ~ 0.015 cm-1 Asymmetric lines of other bands show lineshift and broadening

Fitting Analysis If lineshift and broadening is attributed to CH3F-(ortho-H2)n, these broaden lines can be decomposed into each component using shape of the ν3 band Parameters determined from the ν3 band An(X); normalized intensity of n-th component at [ortho-H2] = X Δωn; frequency difference of n-th component from the n = 0 component Δωn n=0 An(X) An(X); common for all bands Δωn; scaled for each band

Superposition of normalized Lorentzian scale of lineshift relative intensity freq. of n = 0 linewidth

Observed lineshape were represented well. ν1 2ν5 250 ppm 5500 ppm 3900 ppm Observed lineshape were represented well.

Fitted Parameters freq. of n = 0 lineshift linewidth relative intensity lineshift linewidth kth-band Sym. Gasa [cm-1] Xb [ppm] 　ν0c Matrix shift 　α(k)(X) d 　β(k) (X) e 　γ(k) (X) f n3 a1 1048.61 250 1040.2 (0.0003) -8.41 1 --- 0.017 (0.0006) 3900 (0.0005) 0.045 (0.0015) 5500 (0.0048) 0.155 (0.0142) 2859 cm-1 (2n5) 2863.24 2859.7 (0.0032) -3.54 0.13 (0.00) -0.17 (0.016) 0.163 (0.0100) 2859.8 (0.104) -3.44 0.15 (0.01) (0.039) 0.459 (0.0980) (0.35) 0.16 (0.02) -0.24 (0.107) 0.488 (0.2670) 2962 cm-1 (n1) 2966.25 2962.7 (0.0057) -3.55 0.23 -0.16 (0.031) 0.328 (0.0215) 2962.8 (0.0945) -3.45 0.25 -0.19 (0.036) 0.521 (0.0972) 2962.4 (0.165) -3.85 0.27 -0.36 (0.049) 0.446 (0.1570) n4 e 3010.76 3009.8 (0.0113) -0.96 0.26 -0.84 (0.063) 0.784 (0.0436) (0.351) 0.28 -0.54 (0.131) 1.258 (0.5540) 3009.4 (0.268) -1.36 0.30 -0.79 (0.080) 0.825 (0.2840)

Comparison with Laser Spectrum 2ν5 0.12cm-1 0.12cm-1 Good agreement !

Lineshift and Linewidth 2ν5 ν1 ν1 2ν5 Shift of CH3F-(ortho-H2)n ν3 ; Red shift for larger n ν4; Blue shift for larger n ν1,2ν5 ; shift is small Broader at higher ortho concentration The ν1 and 2ν5 are mixed via Fermi resonance similar character Different behaviors among these bands should be due to the structure and dynamics of clusters.

Mixing between ν1 and 2ν5 Mixing of vibrational modes via Fermi resonance ( k = 1, 2) Transition intensity of |k> Mixing coefficient can be estimate from intensity ratio between ν1 and 2ν5 our experiment ; I[ν1]: I[2ν5] = 1:0.6 in gas phase; I[ν1]: I[2ν5] = 1:0.9 J. P. Champion et al. J. Mol. Spectrosc. 96, 422 (1982) semiquantitative agreement Mixing ratio is same order in solid para-H2

Summary Vibrational absorption transitions of CH3F and its cluster with ortho-H2 in solid para-H2 were studied by FTIR absorption spectroscopy. Three bands at 3 μm region were observed as structure less asymmetric broader peaks. By using the cluster model fitting, these bands were resolved into each cluster component. Mixing ratio of the ν1 and 2ν5mode with Fermi resonance was derived from the observed intensity ratio, and it agreed with the analysis of the gas phase spectra.