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On the evaluation of threefold potential functions from far-infrared data

✍ Scribed by E.C. Tuazon; A.S. Manocha; W.G. Fateley

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 396 KB
Volume: 23
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)89564-8

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✦ Synopsis

Uncertainties

in the kinetic energy are the primary sources of errors in the evaluation of the potential hindering internal rotation. These uncertainties may simply be those arising from arnbiguitics in the structure (e.g., tilted versus axially symmetric methyl group) or, more importantly, those that reflect nonrigidity effects. In threefold-sylnmetric cases, the barrier height V3 is little affected relatively but errors in the barrier shape parameter V, could be as large as the value of V, itself [ 1,2]. The importance of reliable magnitude and sign of V, has been discussed by Lowe [31. Concrete examples which show the magnitudes and patterns by which V3 and V6 depend upon the kinetic energy parameter F are missing in the literature.

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