期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 132, 期 11, 页码 -出版社
SPRINGER
DOI: 10.1007/s00214-013-1393-1
关键词
Radical pair; Perturbed matrix method; Electron transfer; Dipolar interaction
资金
- CINECA, Italy [ISCRA C IsC08ETBIO]
A benchmark biochemical reaction is here theoretically investigated by means of a perturbative approach in order to model each reaction step. The reaction is the flavin-indole electron transfer, involving also a spin-state relaxation of the ionic complex. The whole reaction path is modeled and the kinetics of the process is studied. The dipolar interaction between the two radicals is explicitly considered during the dynamic evolution of the system in order to investigate the proper conditions for the triplet-to-singlet transition to occur.
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