Quantum dynamical study of femtosecond photodesorption of CO from TiO{sub 2}(110)

Journal Article · Thu Aug 28 04:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4893528· OSTI ID:22419844

Asplund, Erik; Klüner, Thorsten ^[1]

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1. Theoretische Chemie, Institut für Chemie, Carl von Ossietzky Universität Oldenburg, Ammerländer Heerstr. 114-118, D-26129 Oldenburg (Germany)

The photodesorption of CO from TiO{sub 2}(110) by femtosecond pulses is investigated with the Surrogate Hamiltonian approach. The aim of the study is to resolve the relaxation mechanism and forecast the lifetime of the exited state based on a microscopic description of the excitation and relaxation processes. The parameters characterizing the system are obtained from ab initio and Density Functional Theory-calculations with one parameter estimated from physical considerations and convergence studies. Two electronic states are considered and the relaxation is assumed to be due to the interaction of the excited adsorbate with electron hole pairs in the surface. Desorption probabilities and velocity distributions of the desorbing molecules are calculated and an exited state lifetime is predicted. Throughout this paper atomic units, i.e., ℏ = m{sub e} = e = a{sub 0} = 1, have been used unless otherwise stated.

• OSTI ID: 22419844
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 8 Vol. 141; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CARBON MONOXIDE
CONVERGENCE
DENSITY FUNCTIONAL METHOD
DESORPTION
EXCITATION
HAMILTONIANS
INTERACTIONS
MOLECULES
PROBABILITY
RELAXATION
TITANIUM OXIDES