Computer Simulations of State-Specific Laser-Induced Desorption of NO from NiO

Baumeister, B.; Freund, Hans-Joachim

doi:10.1021/j100097a023

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Computer Simulations of State-Specific Laser-Induced Desorption of NO from NiO

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引用

Baumeister, B., & Freund, H.-J. (1994). Computer Simulations of State-Specific Laser-Induced Desorption of NO from NiO. The Journal of Physical Chemistry, 98(46), 11962-11968. doi:10.1021/j100097a023.

引用: https://hdl.handle.net/21.11116/0000-000E-716D-9

要旨

We have performed classical trajectory calculations to simulate the processes accompanying laser-induced desorption of NO from NiO( 100) and NiO( 1 11) surfaces. Within an Antoniewicz-like desorption model we have used model potentials characterized by two parameters: the center of gravity distance of the molecule from the surface, and the angle between the surface normal and the molecular axis. The transition probabilities of excitation and relaxation were calculated quantum mechanically. The calculated momentum distributions show two maxima in accordance with the experimental results, if the lifetime of the excited state is chosen to be of the order of some 10^-14 s. Other experimental data as for example the rotational temperature were reproduced also.