Sub-Doppler infrared spectroscopy of CH2 OH radical in a slit supersonic jet: Vibration-rotation-tunneling dynamics in the symmetric CH stretch manifold

The Journal of Chemical Physics
Michael D SchuderDavid J Nesbitt

Abstract

The sub-Doppler CH-symmetric stretch (ν3) infrared absorption spectrum of a hydroxymethyl (CH2OH) radical is observed and analyzed with the radical formed in a slit-jet supersonic discharge expansion (Trot = 18 K) via Cl atom mediated H atom abstraction from methanol. The high sensitivity of the spectrometer and reduced spectral congestion associated with the cooled expansion enable first infrared spectroscopic observation of hydroxymethyl transitions from both ± symmetry tunneling states resulting from large amplitude COH torsional motion. Nuclear spin statistics due to exchange of the two methyl H-atoms aid in unambiguous rovibrational assignment of two A-type Ka = 0 ← 0 and Ka = 1 ← 1 bands out of each ± tunneling state, with additional spectral information obtained from spin-rotation splittings in P, Q, and R branch Ka = 1 ← 1 transitions that become resolved at low N. A high level ab initio potential surface (CCSD(T)-f12b/cc-pvnzf12 (n = 2,3)/CBS) is calculated in the large amplitude COH torsional and CH2 wag coordinates, which in the adiabatic approximation and with zero point correction predicts ground state tunneling splittings in good qualitative agreement with experiment. Of particular astrochemical interest, a combin...Continue Reading

References

Apr 22, 2006·Angewandte Chemie·Ian W M Smith
Mar 5, 2008·The Journal of Chemical Physics·Kirk A PetersonHans-Joachim Werner
Dec 3, 2008·The Journal of Chemical Physics·Yimin Wang, Joel M Bowman
Mar 26, 2011·The Journal of Physical Chemistry. a·S Hosein Mousavipour, Zahra Homayoon
Mar 9, 2013·The Journal of Physical Chemistry. a·Melanie A RobertsDavid J Nesbitt
Jul 16, 2013·The Journal of Physical Chemistry. a·Chirantha P RodrigoHanna Reisler

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Citations

Apr 19, 2019·The Journal of Physical Chemistry. a·David H BrossBranko Ruscic

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