Jump to main content
Jump to site search

Volume 153, 2011
Previous Article Next Article

Nonadiabatic ab initio molecular dynamics including spin–orbit coupling and laser fields

Author affiliations

Abstract

Nonadiabatic ab initio molecular dynamics (MD) including spin–orbit coupling (SOC) and laser fields is investigated as a general tool for studies of excited-state processes. Up to now, SOCs are not included in standard ab initio MD packages. Therefore, transitions to triplet states cannot be treated in a straightforward way. Nevertheless, triplet states play an important role in a large variety of systems and can now be treated within the given framework. The laser interaction is treated on a non-perturbative level that allows nonlinear effects like strong Stark shifts to be considered. As MD allows for the handling of many atoms, the interplay between triplet and singlet states of large molecular systems will be accessible. In order to test the method, IBr is taken as a model system, where SOC plays a crucial role for the shape of the potential curves and thus the dynamics. Moreover, the influence of the nonresonant dynamic Stark effect is considered. The latter is capable of controlling reaction barriers by electric fields in time-reversible conditions, and thus a control laser using this effect acts like a photonic catalyst. In the IBr molecule, the branching ratio at an avoided crossing, which arises from SOC, can be influenced.

Back to tab navigation

Publication details

The article was received on 01 Apr 2011, accepted on 18 May 2011 and first published on 20 Jul 2011


Article type: Paper
DOI: 10.1039/C1FD00055A
Citation: Faraday Discuss., 2011,153, 261-273
  •   Request permissions

    Nonadiabatic ab initio molecular dynamics including spin–orbit coupling and laser fields

    P. Marquetand, M. Richter, J. González-Vázquez, I. Sola and L. González, Faraday Discuss., 2011, 153, 261
    DOI: 10.1039/C1FD00055A

Search articles by author

Spotlight

Advertisements