期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 16, 期 44, 页码 24423-24436出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp04158e
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资金
- Austrian Science Fund (FWF) [P25827]
- Austrian Science Fund (FWF) [P 25827] Funding Source: researchfish
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 n pi(star) state (S-1) to a pi pi(star) triplet state (T-2) followed by rapid internal conversion to the lowest triplet state.
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