@article{KlamrothKronerSaalfrank2005,
  author    = {Klamroth, Tillmann and Kroner, Dominic and Saalfrank, Peter},
  title     = {Laser-driven coupled electron-nuclear dynamics : Quantum mechanical simulation of molecular photodesorption from metal films},
  issn      = {1098-0121},
  year      = {2005},
  abstract  = {In this paper we report dynamical simulations of laser-driven, coupled nuclear-electron dynamics for a molecule- surface system. Specifically, the laser desorption of a small molecule (NO) from a metal slab (Pt) in the so-called DIET limit (Desorption Induced by Electronic Transitions), is studied. The excitation of the metal electrons by a laser pulse followed by the formation of a negative ion resonance, its subsequent decay, and the simultaneous desorption of the molecule are all treated within a single quantum mechanical model. This model is based on an earlier theory of Harris and others [S. M. Harris, S. Holloway, and G. R. Darling, J. Chem. Phys. 102, 8235 (1995)], according to which a nuclear degree of freedom is coupled to an electronic one, both propagated on a single non-Born-Oppenheimer potential energy surface. The goals of the present contribution are (i) to make a conceptual connection of this model to the frequently adopted nonadiabatic "multi-state" models of photodesorption, (ii) to understand details of the desorption mechanism, (iii) to explicitly account for the laser pulse, and (iv) to study the photodesorption as a function of the thickness of the metal film, and the laser parameters. As an important methodological aspect we also present a highly efficient numerical scheme to propagate the wave packet in a problem-adapted diabatic basis},
  language  = {en}
}
@article{SaalfrankNestAndrianovetal.2006,
  author    = {Saalfrank, Peter and Nest, Mathias and Andrianov, Igor V. and Klamroth, Tillmann and Kroner, Dominic and Beyvers, Stephanie},
  title     = {Quantum dynamics of laser-induced desorption from metal and semiconductor surfaces, and related phenomena},
  volume    = {18},
  number    = {30},
  publisher = {IOP Publ.},
  address   = {Bristol},
  issn      = {1361-648X},
  doi       = {10.1088/0953-8984/18/30/S05},
  pages     = {S1425 -- S1459},
  year      = {2006},
  abstract  = {Recent progress towards a quantum theory of laser-induced desorption and related phenomena is reviewed, for specific examples. These comprise the photodesorption of NO from Pt(111), the scanning tunnelling microscope and laser- induced desorption and switching of H at Si(100), and the electron stimulated desorption and dissociation of CO at Ru(0001). The theoretical methods used for nuclear dynamics range from open-system density matrix theory over nonadiabatically coupled multi-state models to electron-nuclear wavepackets. Also, aspects of time-dependent spectroscopy to probe ultrafast nonadiabatic processes at surfaces will be considered for the example of two-photon photoemission of solvated electrons in ice layers on Cu(111)},
  language  = {en}
}