Theoretical investigation of laser induced desorption of small molecules from oxide surfaces: A first principles study

T. Klüner*, H. J. Freund, V. Staemmler, R. Kosloff

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

75 Scopus citations

Abstract

State resolved laser induced desorption of NO molecules from a NiO(100) surface is studied theoretically. A full potential energy surface for the excited state was constructed by means of ab initio cluster calculations in addition to the potential energy surface for the ground state. Multidimensional wave packet calculations on these two surfaces allow a detailed simulation of experimental observables, such as velocity distributions and desorption probabilities, on a full ab initio basis.

Original languageEnglish
Pages (from-to)5208-5211
Number of pages4
JournalPhysical Review Letters
Volume80
Issue number23
DOIs
StatePublished - 1998

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