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  Theoretical Investigation of Laser Induced Desorption of Small Molecules from Oxide Surfaces: A First Principles Study

Klüner, T., Freund, H.-J., Staemmler, V., & Kosloff, R. (1998). Theoretical Investigation of Laser Induced Desorption of Small Molecules from Oxide Surfaces: A First Principles Study. Physical Review Letters, 80(23), 5208-5211. doi:10.1103/PhysRevLett.80.5208.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0007-2CAA-9 Version Permalink: https://hdl.handle.net/21.11116/0000-0007-2CB5-C
Genre: Journal Article

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PhysRevLett.80.5208.pdf (Publisher version), 107KB
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https://hdl.handle.net/21.11116/0000-0007-2CAC-7
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1998
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 Creators:
Klüner, Thorsten1, Author           
Freund, Hans-Joachim1, Author           
Staemmler, Volker2, Author
Kosloff, Ronnie3, Author
Affiliations:
1Chemical Physics, Fritz Haber Institute, Max Planck Society, ou_24022              
2Ruhr-Universität Bochum, Lehrstuhl f ür Theoretische Chemie, Germany, ou_persistent22              
3Department of Physical Chemistry and the Fritz Haber Research Center, The Hebrew University, Jerusalem, Israel, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 1997-12-011998-06-08
 Publication Status: Issued
 Pages: 4
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevLett.80.5208
 Degree: -

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Title: Physical Review Letters
  Abbreviation : Phys. Rev. Lett.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Physical Society
Pages: 4 Volume / Issue: 80 (23) Sequence Number: - Start / End Page: 5208 - 5211 Identifier: ISSN: 0031-9007
CoNE: https://pure.mpg.de/cone/journals/resource/954925433406_1