Browsing by Author "Goudreau, Edward Scott"

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    Far-infrared synchrotron-based spectroscopy of proton tunnelling in malonaldehyde
    (University of New Brunswick, 2016) Goudreau, Edward Scott; Tokaryk, Dennis; Ross, Stephen
    Although the internally hydrogen-bonded species malonaldehyde (C3O2H4) is considered an important prototype molecule for intramolecular proton transfer, its far-IR spectrum is not well understood. Using high-resolution spectra obtained from the Canadian Light Source synchrotron in Saskatoon, Saskatchewan, I have made significant progress in understanding its low-energy vibrational structure. A new rotational characterization of the vibrational ground state tunnelling-split pair is presented here, which benefits from these new IR measurements covering a more complete range of rotational parameter space than was reported previously. Full rotational analyses have been performed for three low-energy vibrational states at 241, 390, and 405 cm-1 and these states (as well as states at 273 and 282 cm-1) have been conclusively matched to early microwave measurements [W. F. Rowe, Ph.D. Thesis, Harvard University, 1975]. Progress has been made toward developing a theoretical treatment of malonaldehyde using the Generalized Semi-Rigid Bender Hamiltonian to describe the large-amplitude tunnelling motion.
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    Supplementary material for "Far-infrared synchrotron-based spectroscopy of proton tunnelling in malonaldehyde"
    (University of New Brunswick, 2016) Goudreau, Edward Scott; Tokaryk, Dennis; Ross, Stephen
    This document contains spectroscopic line lists that were used or assigned as part of the MSc. thesis of Edward Scott Goudreau, completed at the University of New Brunswick in 2016. Tables S.1 to S.22 contain the lines and combination differences used in the multi-state fitting described in chapter 4.9 of the thesis and correspond to those listed in thesis table 4.9.1. S.23 to S.28 contain the full line lists for the bands corresponding to the combination differences lists S.17 to S.22, and contain the lines that were used to construct these combination differences as well as lines that were not used. S.23 contains a line list for the Q-branch of the 252 cm-1 band which was not used in the fitting. The data in tables S.1 to S.9 were taken from Refs. [1-5], although only the lines used in the present work are listed. Each line is presented as a series of quantum numbers (upper state J, Ka, Kc, lower state J, Ka, Kc) followed by the frequency and the observed minus calculated value (Obs-Calc), where the observed value is the listed frequency and the calculated value is from the final multi-state fitting (constants given in thesis table 4.9.2). For listed combination differences, the upper and lower state quantum numbers refer to a rotational interval in the lower vibrational state. Obs-Calc values are not given for tables S.23 to S.29 since these lines were not used directly in the fitting.