caa a22 4500 463211375 CHVBK 20180405153142.0 cr unu---uuuuu 170326e20070801xx s 000 0 eng 10.1007/s00339-007-4071-0 doi (NATIONALLICENCE)springer-10.1007/s00339-007-4071-0 Laser-induced charge transfer and photodesorption of Cs at Cu(111): quantum dynamical model simulations [Elektronische Daten] [D. Kröner, T. Klamroth, M. Nest, P. Saalfrank] We present electronic and nuclear quantum model simulations for the direct, laser-induced charge transfer from a Cu(111) surface state to an unoccupied resonance state of an adsorbed Cs atom, and the resulting nuclear dynamics. Based on a modified one-electron model potential adopted from Chulkov et al., we determine energies and lifetimes of electronic states of Cs/Cu(111) at low coverage. In addition, semiempirical nuclear potential energy surfaces of the electronic ground and the antibonding excited states along the Cs-Cu distance are designed and used for nuclear dynamics. For both models, electronic and nuclear, we perform open-system quantum dynamics with the goals (i) to estimate the excitation (charge transfer) and Cs desorption probabilities and (ii) to optimize the charge-transfer process by pulse shaping and the desorption of Cs from the Cu surface by vibrationally exciting the Cs-Cu bond. Springer-Verlag, 2007 Kröner D. Institut für Chemie, Theoretische Chemie, Universität Potsdam, Karl-Liebknecht-Str. 24-25, 14476, Potsdam, Germany aut Klamroth T. Institut für Chemie, Theoretische Chemie, Universität Potsdam, Karl-Liebknecht-Str. 24-25, 14476, Potsdam, Germany aut Nest M. Institut für Chemie, Theoretische Chemie, Universität Potsdam, Karl-Liebknecht-Str. 24-25, 14476, Potsdam, Germany aut Saalfrank P. Institut für Chemie, Theoretische Chemie, Universität Potsdam, Karl-Liebknecht-Str. 24-25, 14476, Potsdam, Germany aut Applied Physics A Springer-Verlag 88/3(2007-08-01), 535-546 0947-8396 88:3<535 2007 88 339 https://doi.org/10.1007/s00339-007-4071-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00339-007-4071-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kröner D. Institut für Chemie, Theoretische Chemie, Universität Potsdam, Karl-Liebknecht-Str. 24-25, 14476, Potsdam, Germany aut NATIONALLICENCE 700 1- Klamroth T. Institut für Chemie, Theoretische Chemie, Universität Potsdam, Karl-Liebknecht-Str. 24-25, 14476, Potsdam, Germany aut NATIONALLICENCE 700 1- Nest M. Institut für Chemie, Theoretische Chemie, Universität Potsdam, Karl-Liebknecht-Str. 24-25, 14476, Potsdam, Germany aut NATIONALLICENCE 700 1- Saalfrank P. Institut für Chemie, Theoretische Chemie, Universität Potsdam, Karl-Liebknecht-Str. 24-25, 14476, Potsdam, Germany aut NATIONALLICENCE 773 0- Applied Physics A Springer-Verlag 88/3(2007-08-01), 535-546 0947-8396 88:3<535 2007 88 339 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer