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Ab initio molecular orbital calculations on oxiranylidene and ethynol

✍ Scribed by O.P. Strausz; R.K. Gosavi; H.E. Gunning

Publisher: Elsevier Science
Year: 1978
Tongue: English
Weight: 322 KB
Volume: 54
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(78)85273-7

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✦ Synopsis

Ab initlo double zeta quality SCF MO calculations were carried out on the total energies of the lowest singlet states of oviranylidene and ethynol with full geometrical optimization. The lowest energy paths and energy barrters for the isomertzation of oxiranylidene to ketene and to formylmethylene were also computed. The results complement earlier studies on lsomeric CzH2Q species and dre discussed in that context.

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