Velocity distributions after laser-induced desorption of NO from NiO(100) - The role of the angular coordinate

Stephan Thiel, Thorsten Klüner*, Hans Joachim Freund, Ronnie Kosloff

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

The experimental velocity distributions of NO desorbing from a NiO(100)-surface are simulated using a time-dependent wave packet method. Including the polar angle between the surface normal and the adsorbate molecular axis yields bimodal distributions in the correct velocity range and reasonable desorption probabilities if a resonance lifetime on the order of 25 fs is assumed. For two-dimensional simulations, an angular-independent charge-transfer-state was chosen as excited state in order to investigate the influence of the electronic ground-state on the final state distributions. We compare our results with wave packet calculations using a representative ab initio angular-dependent excited-state potential energy surface using a three-dimensional Hamiltonian.

Original languageEnglish
Pages (from-to)321-327
Number of pages7
JournalIsrael Journal of Chemistry
Volume38
Issue number4
DOIs
StatePublished - 1998

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