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Ab initio study of the rotational energy barrier in carbonylylide

✍ Scribed by Y. Jean; F. Volatron

Publisher: Elsevier Science
Year: 1981
Tongue: English
Weight: 640 KB
Volume: 83
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(81)80296-5

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✦ Synopsis

The rotatxonal energy btier in carbonyIyiide CH~OCH~ IS studied using RHF CI calculations J&pending on the sizi, of the CS and the basis set (STO-3G and 4-31G), values m the iange 13-17 kcal/molare found. At this level of calcuhtion. the rmd-point of the isomenzatzon process can be mainly described by the diradical rather than the zwittesIoa

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