Two-dimensional surrogate Hamiltonian investigation of laser-induced desorption of NO/NiO(100)
Journal Article
·
· Journal of Chemical Physics
- Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin (Germany)
The photodesorption of NO from NiO(100) is studied from first principles, with electronic relaxation treated by the use of the surrogate Hamiltonian approach. Two nuclear degrees of freedom of the adsorbate-substrate system are taken into account. To perform the quantum dynamical wave-packet calculations, a massively parallel implementation with a one-dimensional data decomposition had to be introduced. The calculated desorption probabilities and velocity distributions are in qualitative agreement with experimental data. The results are compared to those of stochastic wave-packet calculations where a sufficiently large number of quantum trajectories is propagated within a jumping wave-packet scenario.
- OSTI ID:
- 20783208
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 2 Vol. 124; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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