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Stationary points on the potential energy surface of (C2H2)3

✍ Scribed by Richard G.A. Bone; Christopher W. Murray; Roger D. Amos; Nicholas C. Handy

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 667 KB
Volume: 161
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)85051-1

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✦ Synopsis

A study of stationary points of interest on the surface of (CsHs)s in presented. Reported observations of splittings of lines in the infrared spectrum of the acetylene trimer suggest strongly that there are several conformations of interest that need to be identified. It is confirmed by ab initio calculations that the global minimum of the trimer is of Cs,, symmetry. In addition we have located two higher-energy local minima and four transition states which will be of interest in interconversions across the potential energy surface between permutational forms of these structures.

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