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Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory

[Image: see text] A constrained density functional theory/classical trajectory surface hopping study of the photochemical dissociation of oxirane (CH(2))(2)O is presented. The calculations confirm the Gomer–Noyes mechanism for the initial reaction and agree largely with experimental photolysis data...

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Detalles Bibliográficos
Autores principales:	Krenz, Marvin, Gerstmann, Uwe, Schmidt, Wolf Gero
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2020
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7513336/ https://www.ncbi.nlm.nih.gov/pubmed/32984727 http://dx.doi.org/10.1021/acsomega.0c03483

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