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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...
Autores principales: | Krenz, Marvin, Gerstmann, Uwe, Schmidt, Wolf Gero |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2020
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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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