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

Klüner, Thorsten; Freund, Hans-Joachim; Staemmler, Volker; Kosloff, Ronnie

doi:10.1103/PhysRevLett.80.5208

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

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Klüner, Thorsten
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Freund, Hans-Joachim
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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PhysRevLett.80.5208.pdf
(出版社版), 107KB

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引用

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.

引用: https://hdl.handle.net/21.11116/0000-0007-2CAA-9

要旨

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.