Titel
Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics
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Abstract
Ab initio molecular dynamics simulations have been performed in order to investigate the relaxation dynamics of uracil after UV excitation in gas phase. Intersystem crossing (ISC) has been included for the first time into time-dependent simulations of uracil, allowing the system to relax in the singlet as well as in the triplet states. The results show a qualitatively different picture than similar simulations that include singlet states only. The inclusion of ISC effectively quenches the relaxation to the singlet ground state and instead privileges transitions from the low-lying nπ* state (S1) to a ππ* triplet state (T2) followed by rapid internal conversion to the lowest triplet state.
Objekt-Typ
Sprache
Englisch [eng]
Persistent identifier
https://phaidra.univie.ac.at/o:475367
Erschienen in
Titel
Physical Chemistry Chemical Physics
Band
16
Ausgabe
44
Seitenanfang
24423
Seitenende
24436
Verlag
Royal Society of Chemistry (RSC)
Erscheinungsdatum
2014
Zugänglichkeit

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