Document Type
Article
Journal/Book Title
Journal of Chemical Physics
Publication Date
1988
Volume
88
First Page
4861
Last Page
4866
Abstract
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.
Recommended Citation
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
Comments
Originally published by American Institute of Physics in the Journal of Chemical Physics.
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