Solvent Effects on Radiative and Non-Radiative Excited State Decays

  • Aurora MuÑoz Losa
  • Ignacio Fdez. GalvÁn
  • M. Elena MartÍn
  • Manuel A. Aguilar
Chapter
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 6)

Abstract

An extended version of the ASEP/MD method that permits the unified treatment of solvent effects on both radiative and non-radiative excited state decays is presented. The method combines a high-level quantum-mechanic description of the ground and excited states of the solute molecule with molecular dynamics simulations of the solvent. De-excitations are intrinsically dynamic processes where there exists an interplay between electronic structure and nuclear dynamics. We have undertaken this problem by establishing two limit situations, which we have characterized as equilibrium and non-equilibrium solvation regimes. In the former, we suppose decay times long enough to allow a complete relaxation of the solute and the solvent structure. In the latter, we suppose the decay process is fast enough to prevent the solvent equilibration. As an example of application of the methodology the solvent effects on radiative and non-radiative de-excitation processes in acrolein are studied

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Copyright information

© Springer Science+Business Media B.V. 2008

Authors and Affiliations

  • Aurora MuÑoz Losa
    • 1
  • Ignacio Fdez. GalvÁn
    • 1
  • M. Elena MartÍn
    • 1
  • Manuel A. Aguilar
    • 1
  1. 1.Química FísicaUniversidad de ExtremaduraSpain

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