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

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.
Authors:
;  [1]
  1. Theoretische Chemie, Institut für Chemie, Carl von Ossietzky Universität Oldenburg, Ammerländer Heerstr. 114-118, D-26129 Oldenburg (Germany)
Publication Date:
OSTI Identifier:
22419844
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CARBON MONOXIDE; CONVERGENCE; DENSITY FUNCTIONAL METHOD; DESORPTION; EXCITATION; HAMILTONIANS; INTERACTIONS; MOLECULES; PROBABILITY; RELAXATION; TITANIUM OXIDES