Issue 44, 2014

Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics

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.

Graphical abstract: Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics

Supplementary files

Article information

Article type
Paper
Submitted
16 Sep 2014
Accepted
03 Oct 2014
First published
03 Oct 2014
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2014,16, 24423-24436

Author version available

Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics

M. Richter, S. Mai, P. Marquetand and L. González, Phys. Chem. Chem. Phys., 2014, 16, 24423 DOI: 10.1039/C4CP04158E

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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