Ab initio molecular orbital calculations on oxiranylidene and ethynol

Autor:	Otto P. Strausz, R. K. Gosavi, Harry E. Gunning
Rok vydání:	1978
Předmět:	Ethynol Ab initio General Physics and Astronomy Ketene Context (language use) Molecular physics chemistry.chemical_compound chemistry Molecular orbital Singlet state Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Isomerization
Zdroj:	Chemical Physics Letters. 54:510-513
ISSN:	0009-2614
DOI:	10.1016/0009-2614(78)85273-7
Popis:	Ab initio double zeta quality SCF MO calculations were carried out on the total energies of the lowest singlet states of oxiranylidene and ethynol with full geometrical optimization. The lowest energy paths and energy barriers for the isomerization of oxiranylidene to ketene and to formylmethylene were also computed. The results complement earlier studies on isometric C 2 H 2 O species and are discussed in that context.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::05e978fa7e46fa03d3790414ca648013 https://doi.org/10.1016/0009-2614(78)85273-7 Zobrazit plný text záznamu