Femtosecond timescale deactivation of electronically excited peroxides at ice surfaces

Dorit Shemesh*, R. Benny Gerber

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

Peroxides are ubiquitous in the atmosphere and their photochemistry at ice surfaces is important. Here the primary steps following photoexcitation of methyl hydroperoxide (MHP) on ice particles are investigated using the MNDO method that describes semiempirically multiple electronic states and treats non-adiabatic dynamical transitions between them by surface hopping. Results are compared with the isolated MHP. Important findings are as follows. (1) Ice catalyzes the deactivation of MHP from the excited state to the ground state. (2) The deactivation process takes place on a femtosecond timescale and is followed by dissociation into fragments. (3) Recombination of fragments occurs to a small extent on ice, but not for the isolated peroxide.

Original languageEnglish
Pages (from-to)605-617
Number of pages13
JournalMolecular Physics
Volume110
Issue number9-10
DOIs
StatePublished - 10 May 2012

Keywords

  • cluster
  • excited state
  • methyl hydroperoxide
  • non-adiabatic surface hopping dynamics
  • OM2/MRCI Hamiltonian

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