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• W3086599589 abstract "A constrained density functional theory/classical trajectory surface hopping study of the photochemical dissociation of oxirane (CH2)2O is presented. The calculations confirm the Gomer–Noyes mechanism for the initial reaction and agree largely with experimental photolysis data including reaction yields. The calculated yields, however, depend both on temperature and its modeling. The timescales of the various reaction steps are well below 100 fs, similar to previous time-dependent density functional calculations. At variance with those, however, the present calculations obey Kasha’s rule, i.e., the photoreaction is initiated in the energetically lowest excited state." @default.
• W3086599589 created "2020-09-21" @default.
• W3086599589 creator A5049468136 @default.
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• W3086599589 date "2020-09-09" @default.
• W3086599589 modified "2023-10-17" @default.
• W3086599589 title "Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory" @default.
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• W3086599589 doi "https://doi.org/10.1021/acsomega.0c03483" @default.
• W3086599589 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7513336" @default.
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• W3086599589 hasPublicationYear "2020" @default.
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