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Journal of molecular spectroscopy v.342, 2017년, pp.116 - 124   SCI SCIE
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Ab initio calculations of torsionally mediated hyperfine splittings in E states of acetaldehyde

Xu, Li-Hong (Department of Physics and Centre for Laser, Atomic, and Molecular Sciences, University of New Brunswick, Saint John, NB E2L 4L5, Canada ) ; Reid, E.M. (Department of Physics and Centre for Laser, Atomic, and Molecular Sciences, University of New Brunswick, Saint John, NB E2L 4L5, Canada ) ; Guislain, B. (Department of Physics and Centre for Laser, Atomic, and Molecular Sciences, University of New Brunswick, Saint John, NB E2L 4L5, Canada ) ; Hougen, J.T. (Sensor Science Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8441, USA ) ; Alekseev, E.A. (Institute of Radioastronomy of National Academy of Sciences of Ukraine, Mystetstv 4, 61002 Kharkiv, Ukraine ) ; Krapivin, I. (Institute of Radioastronomy of National Academy of Sciences of Ukraine, Mystetstv 4, 61002 Kharkiv, Ukraine ) ;
  • 초록  

    Abstract Quantum chemistry packages can be used to predict with reasonable accuracy spin-rotation hyperfine interaction constants for methanol, which contains one methyl-top internal rotor. In this work we use one of these packages to calculate components of the spin-rotation interaction tensor for acetaldehyde. We then use torsion-rotation wavefunctions obtained from a fit to the acetaldehyde torsion-rotation spectrum to calculate the expected magnitude of hyperfine splittings analogous to those observed at relatively high J values in the E symmetry states of methanol. We find that theory does indeed predict doublet splittings at moderate J values in the acetaldehyde torsion-rotation spectrum, which closely resemble those seen in methanol, but that the factor of three decrease in hyperfine spin-rotation constants compared to methanol puts the largest of the acetaldehyde splittings a factor of two below presently available Lamb-dip resolution. Highlights MP2 ab initio calculations give accurate spin-rotation hyperfine constants for methanol. MP2 spin-rotation interaction tensor for acetaldehyde was calculated using Gaussian09. Hyperfine doublings in high- J E states of CH 3 CHO were calculated (analogous to CH 3 OH) Predicted doublet splittings are a factor of two below presently available Lamb-dip resolution. Graphical abstract [DISPLAY OMISSION]


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