ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Internal rotation energy levels for phenol, fluoracetaldehyde, and difluoracetaldehyde are estimated with two methods: first, by means of the reduced inertia moment formula introduced by Pitzer; second, with use of an internal axis system and by taking into account the influence of the overall rotation through the inertia factor. Two methods have been used to estimate potential barriers (CNDO/2 and PCILO). Results are related to the asymmetry of the tops. Theoretical far IR spectra for the three molecules are calculated. In the case of phenol, good agreement is found with experimental data.
Additional Material:
7 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560270302
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