The DNA nucleobase thymine in motion – Intersystem crossing simulated with surface hopping
نویسندگان
چکیده
منابع مشابه
Generalized trajectory surface-hopping method for internal conversion and intersystem crossing.
Trajectory-based fewest-switches surface-hopping (FSSH) dynamics simulations have become a popular and reliable theoretical tool to simulate nonadiabatic photophysical and photochemical processes. Most available FSSH methods model internal conversion. We present a generalized trajectory surface-hopping (GTSH) method for simulating both internal conversion and intersystem crossing processes on a...
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The deactivation mechanism after ultraviolet irradiation of 2-thiouracil has been investigated using nonadiabatic dynamics simulations at the MS-CASPT2 level of theory. It is found that after excitation the S2 quickly relaxes to S1, and from there intersystem crossing takes place to both T2 and T1 with a time constant of 400 fs and a triplet yield above 80%, in very good agreement with recent f...
متن کاملIntersystem crossing and characterization of dark states in the pyrimidine nucleobases uracil, thymine, and 1-methylthymine.
The ground and low-lying excited states of the pyrimidine nucleo bases uracil, thymine, and 1-methylthymine have been characterized using ab initio coupled-cluster with approximate doubles (CC2) and a combination of density functional theory (DFT) and semiempirical multireference configuration interaction (MRCI) methods. Intersystem crossing rate constants have been determined perturbationally ...
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A theory is presented for how magnetic nanostructures can catalyze intersystem crossing in molecular radical pairs. Magnetic field gradients near physically realistic nanostructures are strong enough to induce a relative reorientation of two electronic spins in <1 ns, overwhelming nuclear hyperfine coupling as a driver of intersystem crossing. Nanomagnetic control of intersystem crossing repres...
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The observed exponential phosphorescence decay of pyrazlne In cyclohexane or benzene matrix at 77K, with lifetime of 18 millisec, is found to change into a complex decay below 10'%:. At 1.6K, the decay is resolved Into three first-order decays of lifetimes 6, 130 and 400 millisec. These lifetimes are sensitive to changes in temperature and magnetic field strength (Hall, Armstrong, Moomaw and El...
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ژورنال
عنوان ژورنال: Chemical Physics
سال: 2017
ISSN: 0301-0104
DOI: 10.1016/j.chemphys.2016.10.003