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Journal of molecular spectroscopy v.342, 2017년, pp.53 - 61   SCI SCIE
본 등재정보는 저널의 등재정보를 참고하여 보여주는 베타서비스로 정확한 논문의 등재여부는 등재기관에 확인하시기 바랍니다.

Ab initio study of fast small-amplitude vibrations as functions of slow large-amplitude motions in CD3OH and comparison to CH3OH

Reid, Elias M. (Corresponding author. ) ; Xu, Li-Hong ; Lees, R.M. ;
  • 초록  

    Abstract Ab initio quantum chemical calculations generating a two-dimensional map of the energy surface and vibrational frequencies have been carried out for CD 3 OH and CH 3 OH over ranges of the torsional angle γ and the OH bend angle ρ. We have explored the frequency variation of the fast small-amplitude asymmetric ν 2 and ν 9 CD and CH stretching modes of E parentage as functions of the slow large-amplitude γ and ρ coordinates associated with the torsional and OH-bending modes that would form a degenerate e pair in the ρ=0° limit of COH linearity. The Gaussian09 program package was employed to calculate minimized energies, structures and Hessians on a grid of points with γ varying from 120° to 180° from the top to the bottom of the torsional potential barrier and ρ varying from 0° at linearity up to a 100° bend. The energies, average frequencies and frequency differences for each species have been fitted to a model combining Fourier expansions in the torsional angle with power-series in the OH-bend angle (Thapaliya et al., 2015) and the expansion constants are presented and compared for the two isotopologues. The conical intersection points of degeneracy between the ν 2 and ν 9 frequencies have been located for CD 3 OH, close to those known for CH 3 OH (Dawadi and Perry, 2014). For CD 3 OH, CD stretching frequencies calculated along the IRC torsional path from top to bottom of the barrier have been fitted to a high-order local mode model for comparison with earlier results for CH 3 OH (Xu, 2000), and A-E torsional splittings have been predicted for the three CD stretches. Highlights Ab initio 2-D torsion/OH bend map of energy surface for CD 3 OH and CH 3 OH. Energy, frequency terms Fourier fitted in torsion and by power-series in OH-bend. Conical intersections between ν 2 and ν 9 surfaces located for CD 3 OH. CD stretches fitted along torsional path and A-E torsional splittings predicted. Graphical abstract [DISPLAY OMISSION]


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