Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
88 (1988), S. 4861-4866
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.454697
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