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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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| Veröffentlicht in: | ACS Omega |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
American Chemical Society
2020
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| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7513336/ https://ncbi.nlm.nih.gov/pubmed/32984727 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.0c03483 |
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