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- W2080987561 endingPage "1867" @default.
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- W2080987561 abstract "Intensities of spin‐forbidden transitions in electronic absorption and emission spectra of molecular oxygen are analyzed in order to understand the key mechanisms of spin‐states mixing induced by spin‐orbit coupling (SOC) and the ways to overcome spin prohibition for various photophysical and biochemical processes. Multireference configuration interaction calculations with SOC account are used to generalize spin‐selection rules for the oxygen atmospheric and Herzberg bands in free O 2 molecule and in collision complexes. Intensity enhancement of the atmospheric a 1 Δ g → X 3 Σ g − , b 1 Σ g + → X 3 Σ g − , and Noxon b 1 Σ g + → a 1 Δ g transitions upon bimolecular collisions are compared with those for Herzberg III transitions A ′3 Δ u ← X 3 Σ g − . Electric quadrupole, dipole, and magnetic approximations are used for transition probability calculations. Intensity distribution in rotational lines is also considered. With this background, we propose some simple spin‐selection rules for dioxygen activation in enzymatic reactions. © 2013 Wiley Periodicals, Inc." @default.
- W2080987561 created "2016-06-24" @default.
- W2080987561 creator A5001779926 @default.
- W2080987561 creator A5053665869 @default.
- W2080987561 creator A5078745548 @default.
- W2080987561 date "2013-01-25" @default.
- W2080987561 modified "2023-10-16" @default.
- W2080987561 title "Dioxygen spectra and bioactivation" @default.
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