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  Laser-induced desorption of NO from NiO(100): ab-initio and wave-packet calculations

Klüner, T., Thiel, S., Freund, H.-J., & Staemmler, V. (1998). Laser-induced desorption of NO from NiO(100): ab-initio and wave-packet calculations. In Proceedings of SPIE (pp. 177-186). Bellingham, Washington: SPIE.

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Datensatz-Permalink: https://hdl.handle.net/21.11116/0000-0007-1A90-9 Versions-Permalink: https://hdl.handle.net/21.11116/0000-0007-4F0F-2
Genre: Konferenzbeitrag

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Urheber

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 Urheber:
Klüner, Thorsten1, Autor           
Thiel, Stephan1, Autor           
Freund, Hans-Joachim1, Autor           
Staemmler, Volker2, Autor
Affiliations:
1Chemical Physics, Fritz Haber Institute, Max Planck Society, ou_24022              
2Ruhr-Universität Bochum, Deutschland, ou_persistent22              

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Schlagwörter: -
 Zusammenfassung: In this paper we discuss theoretical investigations of UV- laserinduced desorption of NO-molecules from Nickeloxide- (100)-surfaces. We focus on the interpretation of experimental results (velocity-distributions of the desorbing molecules, rotational and vibrational distributions) by performing for the first time high quality ab initio configuration interaction calculations for the construction of 2D potential energy surfaces of the ground and excited states involved in the desorption process. We were able to characterize these states as charge transfer states, where an electron is transferred from the surface into the NO-2(pi) -orbital. Potential energy surfaces for the intermediate NO--like states have been constructed by varying the molecule-surface distance and the tilt angle of the molecule axis with respect to the surface normal. The characterization of the potential energy surfaces allows for a mechanistic insight into the driving forces of nuclear motion. 3D wave packet calculations on the ab initio potential surfaces have been performed to simulate the experimentally obtained state resolved velocity distributions of the desorbing NO-molecules. It has been possible to simulate experimental details like desorption cross sections, bimodal velocity distributions and the coupling of rotational and translational degrees of freedom on the basis of our first principles calculations.

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Sprache(n): eng - English
 Datum: 1998-04-30
 Publikationsstatus: Erschienen
 Seiten: 10
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1117/12.307120
 Art des Abschluß: -

Veranstaltung

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Titel: Optoelectronics and High-Power Lasers and Applications
Veranstaltungsort: San Jose, CA, United States
Start-/Enddatum: 1998

Entscheidung

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Projektinformation

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Quelle 1

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Titel: Proceedings of SPIE
Genre der Quelle: Konferenzband
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Bellingham, Washington : SPIE
Seiten: 10 Band / Heft: 3272 Artikelnummer: - Start- / Endseite: 177 - 186 Identifikator: n.a.: /journals/resource/0277-786X