Jump to main content
Jump to site search

Issue 44, 2014
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 16 Sep 2014, accepted on 03 Oct 2014 and first published on 03 Oct 2014


Article type: Paper
DOI: 10.1039/C4CP04158E
Citation: Phys. Chem. Chem. Phys., 2014,16, 24423-24436
  • Open access: Creative Commons BY license
  •   Request permissions

    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. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements