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Theoretical vibrational study of the FX⋅⋅⋅O(CH3)2 hydrogen‐bonded complex
The Journal of Chemical Physics (1988)
  • Y. Bouteiller
  • C. Mijoule
  • M. M. Szczesniak
  • Steve Scheiner, Utah State University

This paper presents the first ab initio attempt to reconstruct the observed band profile of the stretching fundamental vFX (X=H,D) in the FX⋅⋅⋅O(CH3)2 hydrogen‐bonded system. The two‐dimensional potential energy surface V(rFH,RF⋅⋅⋅O) is evaluated by means of large basis set SCF calculations. The related force constants up to the fourth order are obtained via the analytical fit to a polynomial expansion. The vibrational problem is solved by means of a variational treatment which includes the effects of mechanical anharmonicity. The side bands of the stretching fundamental vFX are described in terms of the vFX ±nvFX⋅⋅⋅O combination bands in excellent agreement with experiment.

  • theoretical,
  • vibrational,
  • study,
  • FX,
  • hydrogen,
  • bonded,
  • complex
Publication Date
January 1, 1988
Publisher Statement

Originally published by American Institute of Physics in the Journal of Chemical Physics.

Publisher's PDF can be accessed through the remote link.

Citation Information
Theoretical vibrational study of the FX [center-dot] [center-dot] [center-dot] O(CH[sub 3])[sub 2] hydrogen-bonded complex Y. Bouteiller, C. Mijoule, M. M. Szczesniak, and S. Scheiner, J. Chem. Phys. 88, 4861 (1988), DOI:10.1063/1.454697