AI Article Synopsis
- The study uses constrained density functional theory and classical trajectory surface hopping to analyze how oxirane (CH)O dissociates when exposed to light.
- It confirms the Gomer-Noyes mechanism for the reaction and largely aligns with experimental results regarding the reaction yields.
- The findings indicate that reaction yields vary with temperature and modeling, and the reaction steps happen in less than 100 femtoseconds, adhering to Kasha's rule by starting in the lowest excited state.
Article Abstract
A constrained density functional theory/classical trajectory surface hopping study of the photochemical dissociation of oxirane (CH)O 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.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7513336 | PMC |
| http://dx.doi.org/10.1021/acsomega.0c03483 | DOI Listing |
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