@misc{WinterThielZabeletal.2013,
  author    = {Winter, Alette and Thiel, Kerstin and Zabel, Andr{\´e} and Klamroth, Tillmann and P{\"o}ppl, Andreas and Kelling, Alexandra and Schilde, Uwe and Taubert, Andreas and Strauch, Peter},
  title     = {Tetrahalidocuprates(II) - structure and EPR spectroscopy},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-95012},
  pages     = {1019 -- 1030},
  year      = {2013},
  abstract  = {We present and discuss the results of crystallographic and electron paramagnetic resonance (EPR) spectroscopic analyses of five tetrachloridocuprate(II) complexes to supply a useful tool for the structural characterisation of the [CuCl4]2- moiety in the liquid state, for example in ionic liquids, or in solution. Bis(benzyltriethylammonium)-, bis(trimethylphenylammonium)-, bis(ethyltriphenylphosphonium)-, bis(benzyltriphenylphosphonium)-, and bis(tetraphenylarsonium)tetrachloridocuprate(II) were synthesised and characterised by elemental, IR, EPR and X-ray analyses. The results of the crystallographic analyses show distorted tetrahedral coordination geometry of all [CuCl4]2- anions in the five complexes and prove that all investigated complexes are stabilised by hydrogen bonds of different intensities. Despite the use of sterically demanding ammonium, phosphonium and arsonium cations to obtain the separation of the paramagnetic Cu(II) centres for EPR spectroscopy no hyperfine structure was observed in the EPR spectra but the principal values of the electron Zeeman tensor, g∥ and g⊥, could be determined. With these EPR data and the crystallographic parameters we were able to carry out a correlation study to anticipate the structural situation of tetrachloridocuprates in different physical states. This correlation is in good agreement with DFT calculations.},
  language  = {en}
}
@article{NestLudwigUlusoyetal.2013,
  author    = {Nest, Mathias and Ludwig, M. and Ulusoy, I. and Klamroth, Tillmann and Saalfrank, Peter},
  title     = {Electron correlation dynamics in atoms and molecules},
  series = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr},
  volume    = {138},
  journal   = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr},
  number    = {16},
  publisher = {American Institute of Physics},
  address   = {Melville},
  issn      = {0021-9606},
  doi       = {10.1063/1.4801867},
  pages     = {6},
  year      = {2013},
  abstract  = {In this paper, we present quantum dynamical calculations on electron correlation dynamics in atoms and molecules using explicitly time-dependent ab initio configuration interaction theory. The goals are (i) to show that in which cases it is possible to switch off the electronic correlation by ultrashort laser pulses, and (ii) to understand the temporal evolution and the time scale on which it reappears. We characterize the appearance of correlation through electron-electron scattering when starting from an uncorrelated state, and we identify pathways for the preparation of a Hartree-Fock state from the correlated, true ground state. Exemplary results for noble gases, alkaline earth elements, and selected molecules are provided. For Mg we show that the uncorrelated state can be prepared using a shaped ultrashort laser pulse.},
  language  = {en}
}
@article{KlinkuschKlamroth2013,
  author    = {Klinkusch, Stefan and Klamroth, Tillmann},
  title     = {Simulations of pump-probe exitations of electronic wave packets for a large qusi-rigid molecular system by means of an extension to the time-dependent configuration interaction singles method},
  series = {Journal of theoretical and computational chemistry},
  volume    = {12},
  journal   = {Journal of theoretical and computational chemistry},
  number    = {3},
  publisher = {World Scientific},
  address   = {Singapore},
  issn      = {0219-6336},
  doi       = {10.1142/S0219633613500053},
  pages     = {17},
  year      = {2013},
  abstract  = {In this paper, we report simulations of laser-driven many-electron dynamics by means of the time-dependent configuration interaction singles (TD-CIS) approach. Photoionization is included by a heuristic model within calculations employing standard Gaussian basis sets. Benzo[g]-N-methyl-quinolinium-7-hydroxylate (BMQ7H) serves as a test system to generate predefined wave packets, i.e. a superposition between the ground and fifth excited state, in a large molecule. For this molecule, these two states have a very similar geometry, which enables us to use the fixed nuclei approximation. Furthermore, this geometric stability would also prevent a dephasing of the electron wave packet due to nuclear dynamics in an experimental realization of our simulations. We also simulate the possible detection of such a wave packet by ultra short probe laser pulses, i.e. pump-probe spectra.},
  language  = {en}
}
@article{FuechselTremblayKlamrothetal.2013,
  author    = {F{\"u}chsel, Gernot and Tremblay, Jean Christophe and Klamroth, Tillmann and Saalfrank, Peter},
  title     = {Quantum dynamical simulations of the femtosecond-laser-induced ultrafast desorption of H2 and D2 from Ru(0001)},
  series = {ChemPhysChem : a European journal of chemical physics and physical chemistry},
  volume    = {14},
  journal   = {ChemPhysChem : a European journal of chemical physics and physical chemistry},
  number    = {7},
  publisher = {Wiley-VCH},
  address   = {Weinheim},
  issn      = {1439-4235},
  doi       = {10.1002/cphc.201200940},
  pages     = {1471 -- 1478},
  year      = {2013},
  abstract  = {We investigate the recombinative desorption of hydrogen and deuterium from a Ru(0001) surface initiated by femtosecond laser pulses. We adopt a quantum mechanical two-state model including three molecular degrees of freedom to describe the dynamics within the desorption induced by electronic transition (DIET) limit. The energy distributions as well as the state-resolved and ensemble properties of the desorbed molecules are analyzed in detail by using the time-energy method. Our results shed light on the experimentally observed 1) large isotopic effects regarding desorption yields and translational energies and 2) the nonequal energy partitioning into internal and translational modes. In particular, it is shown that a single temperature is sufficient to characterize the energy distributions for all degrees of freedom. Further, we confirm that quantization effects play an important role in the determination of the energy partitioning.},
  language  = {en}
}