Photodissociation of HCl+/MgO(001): The static and dynamic effects of the surface

Tamar Seideman*, Hua Guo

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

The photodissociation dynamics of surface-adsorbed HCl+ is studied using both time-dependent and time-independent quantum mechanical methods. The photodissociation line shapes and photofragment angular distributions are calculated following excitation to the (2)2Σ and the (2)2Π electronic states, correlating with Cl+ + H and with Cl + H+, respectively. Complementary insight is gained by analyzing also the classical photodissociation dynamics. We find pronounced shifts and modifications of the photodissociation line shapes, which depend sensitively on the fragmentation channel and reflect surface-induced modification of the adsorbed state and the excited HCl+ potential energy surfaces. The quantum mechanical angular distributions exhibit a rich, energy-dependent structure, which differs substantially for the two fragmentation channels. Assisted by the classical trajectory results, we ascribe the structure to surface-induced rainbow scattering. The sensitivity of the photodissociation line shape and the angular distribution to the initial orientation of the adsorbate and to details of the substrate-adsorbate interaction in the excited manifold is illustrated.

Original languageEnglish (US)
Pages (from-to)2745-2757
Number of pages13
JournalThe Journal of Chemical Physics
Volume103
Issue number7
DOIs
StatePublished - 1995

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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