JCP Nameplate
  • Volume/Page
  • Keyword
  • DOI
  • Citation
  • Advanced
   
 
 
 

You Tube Flickr Twitter UniPHY Group iResearch App Facebook

Journal of Chemical Physics / Volume 134 / Issue 1 / ARTICLES / Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

J. Chem. Phys. 134, 014304 (2011); http://dx.doi.org/10.1063/1.3521498 (5 pages)

The decay mechanism of photoexcited guanine − A nonadiabatic dynamics study

Mario Barbatti1,2, Jaroslaw J. Szymczak2, Adélia J. A. Aquino2, Dana Nachtigallová3, and Hans Lischka2

1Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany
2Institute for Theoretical Chemistry - University of Vienna, Waehringerstrasse 17, A 1090 Vienna, Austria
3Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nam. 2, CZ-16610 Prague 6, Czech Republic

View MapView Map

(Received 8 October 2010; accepted 8 November 2010; published online 7 January 2011)

Ab initio surface hopping dynamics calculations were performed for the biologically relevant tautomer of guanine in gas phase excited into the first ππ* state. The results show that the complete population of UV-excited molecules returns to the ground state following an exponential decay within ∼220 fs. This value is in good agreement with the experimentally obtained decay times of 148 and 360 fs. No fraction of the population remains trapped in the excited states. The internal conversion occurs in the ππ* state at two related types of conical intersections strongly puckered at the C2 atom. Only a small population of about 5% following an alternative pathway via a nπ* state was found in the dynamics.

© 2011 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. COMPUTATIONAL DETAILS
  3. RESULTS AND DISCUSSION
    1. Potential energy surfaces
    2. Dynamics simulations results
  4. CONCLUSIONS

RELATED DATABASES

To view database links for this article, you need to log in.

KEYWORDS and PACS

Keywords

ab initio calculations, biochemistry, biomolecular effects of radiation, macromolecules, molecular dynamics method, photoexcitation

PACS

  • 87.15.M-

    Spectra of biomolecules

  • 87.15.ap

    Molecular dynamics simulation

  • 36.20.Ey

    Conformation (statistics and dynamics)

  • 87.15.R-

    Reactions and kinetics

  • 87.15.H-

    Dynamics of biomolecules

  • 31.15.ag

    Excitation energies and lifetimes; oscillator strengths

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3521498

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    C. Canuel, M. Mons, F. Piuzzi, B. Tardivel, I. Dimicoli, and M. Elhanine, J. Chem. Phys. 122, 074316 (2005)JCPSA6000122000007074316000001.

    H. Chen and S. H. Li, J. Chem. Phys. 124, 154315 (2006)JCPSA6000124000015154315000001.

    W. C. Swope, H. C. Andersen, P. H. Berens, and K. R. Wilson, J. Chem. Phys. 76, 637 (1982)JCPSA6000076000001000637000001.


Figures (5) Tables (2)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)


Close

Google Calendar

ADVERTISEMENT

Your Recent History Recent History Help

Recently Viewed

  1. The decay mechanism of photoexcited guanine − A nonadiabatic dynamics study
  2. A first principles based polarizable O(N) interatomic force field for bulk silica
  3. The role of stochasticity on compactness of the native state of protein peptide backbone
  4. Depth dependent dynamics in the hydration shell of a protein
  5. Time- and frequency-resolved photoionization of the C 2A2 state of the benzyl radical, C7H7
Go to AIP Home
Copyright © American Institute of Physics
close