@article{RitschelKuntzZulicke2005,
  author    = {Ritschel, Thomas and Kuntz, Philip J. and Zulicke, Lutz},
  title     = {Structure and dynamics of cationic van-der-Waals clusters : I. Binding and structure of protonated argon clusters},
  year      = {2005},
  abstract  = {The geometric structure and bonding properties of medium-sized ArnH+ clusters (n = 2-35), in which a proton is wrapped up in a number of Ar atoms, are investigated by applying a diatomics-in-molecules (DIM) model with ab-initio input data generated by means of multi-reference configuration-interaction (MRCI) computations. For the smaller complexes, n = 2-7, cross-checking calculations employing the coupled-cluster approach (CCSD) with the same one-electron atomic basis set as for the input data calculations (aug-cc-pVTZ from Dunning), show good agreement thus justifying the extension of the DIM study to larger n. Local minima of the multi-dimensional potential-energy surfaces (PES) are determined by combining a Monte-Carlo sampling followed, for each generated point, by a steepest-descent optimization procedure. For the electronic ground state of the ArnH+ clusters, the global minimum (corresponding to the most stable structure of the cluster) as well as secondary minima are found and analyzed. The structural and energetic data obtained reveal the building-up regularities for the most stable structures and make it possible to formulate a simple increment scheme. The low-lying excited states are also calculated by the DIM approach; they all turn out to be globally repulsive},
  language  = {en}
}
@article{RitschelZuelickeKuntz2004,
  author    = {Ritschel, Thomas and Z{\"u}licke, Lutz and Kuntz, Philip J.},
  title     = {Cationic Van-der-Waals complexes : theoretical study of Ar2H+ structure and stability},
  year      = {2004},
  abstract  = {The electronic and geometric structure, stability and molecular properties of the cationic van-der-Waals complex Ar2H+ in its ground electronic state are studied by means of two ab-initio quantum-chemical approaches: conventional configuration interaction (multi-reference and coupled cluster methods) and a diatomics-in-molecules model with ab-initio input data.},
  language  = {en}
}
@article{VetterRitschelZuelickeetal.2003,
  author    = {Vetter, Reinhard and Ritschel, Thomas and Z{\"u}licke, Lutz and Peterson, Kirk A.},
  title     = {Theoretical Study of the Low-Lying Electronically Excited States of OBrO},
  year      = {2003},
  abstract  = {Motivated by the possible importance of OBrO in atmospheric photochemistry, multireference configuration interaction calculations of the low-lying excited states were carried out to obtain information about the electronic vertical spectrum up to excitation energies of about 6 eV from the ground state, including the transition dipole moments, and about possible photodissociation pathways, based on one-dimensional cuts through the potential energy surfaces for dissociation into BrO + O and Br + O2, respectively. In addition, for probing the angle dependence the bending potentials were also calculated.},
  language  = {en}
}
@article{ZuelickeRagnettiNeumannetal.1996,
  author    = {Z{\"u}licke, Lutz and Ragnetti, Francesca and Neumann, Rainer and Zuhrt, Christian},
  title     = {Ionized Van-der-Waals systems : structure and interactions},
  series = {Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam},
  volume    = {1996, 01},
  journal   = {Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam},
  publisher = {Univ.},
  address   = {Potsdam},
  pages     = {46 S.},
  year      = {1996},
  language  = {en}
}
@article{VetterZuelickeKochetal.1996,
  author    = {Vetter, Reinhard and Z{\"u}licke, Lutz and Koch, Anette and Dishoeck, Ewine F. van and Peyerimhoff, Sigrid D.},
  title     = {Photodissociation of NH2 : two-dimensional potential energy surfaces for the dissociation into NH and H},
  year      = {1996},
  language  = {en}
}
@article{RagnettiZuhrtZuelicke1996,
  author    = {Ragnetti, Francesca and Zuhrt, Christian and Z{\"u}licke, Lutz},
  title     = {Intramolecular dynamics of the cationic argon trimer},
  year      = {1996},
  language  = {en}
}
@article{ZuelickeRagnettiNeumann1997,
  author    = {Z{\"u}licke, Lutz and Ragnetti, Francesca and Neumann, Rainer},
  title     = {Ionized Van-der-Waals systems : structure and interactions},
  year      = {1997},
  language  = {en}
}
@article{StaikovaPeyerimhoffZuelicke1995,
  author    = {Staikova, Mima and Peyerimhoff, Sigrid D. and Z{\"u}licke, Lutz},
  title     = {Ab-initio investigation of the hyperfine structure in the 12+(12A) and the 12(12A,22A) system of the FCO radical},
  year      = {1995},
  language  = {en}
}
@article{MahapatraVetterZuhrtetal.1997,
  author    = {Mahapatra, Susanta and Vetter, Reinhard and Zuhrt, Christian and Nguyen, Huu Tong and Ritschel, Thomas and Z{\"u}licke, Lutz},
  title     = {Bound states and time-dependent dynamics of the N2H+ molecular ion in its ground electronic state. I. 2D treatment},
  year      = {1997},
  language  = {en}
}
@article{GianturcoKumarVetteretal.1997,
  author    = {Gianturco, Franco A. and Kumar, Sanjay and Vetter, Reinhard and Ritschel, Thomas and Z{\"u}licke, Lutz},
  title     = {Interaction anisotropy and vibrational excitation in proton scattering from N2(1sigma g+)},
  year      = {1997},
  language  = {en}
}
@book{VetterNguyenZuelicke1996,
  author    = {Vetter, Reinhard and Nguyen, Huu Tong and Z{\"u}licke, Lutz},
  title     = {Complete 3D potential energy surfaces for the two lowest electronic states of the system (N2H)+},
  series = {Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam},
  volume    = {1996, 02},
  journal   = {Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam},
  publisher = {Univ.},
  address   = {Potsdam},
  pages     = {6, [8] S. : graph. Darst.},
  year      = {1996},
  language  = {en}
}
@article{MahapatraZuhrtVetteretal.1996,
  author    = {Mahapatra, Susanta and Zuhrt, Christian and Vetter, Reinhard and Nguyen, Huu Tong and Ritschel, Thomas and Z{\"u}licke, Lutz},
  title     = {Spectroscopy and intramalocular dynamics of collinear N2H+ on a new potential energy surface},
  series = {Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam},
  volume    = {1996, 03},
  journal   = {Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam},
  publisher = {Univ.},
  address   = {Potsdam},
  pages     = {28, [8] S. : graph. Darst.},
  year      = {1996},
  language  = {en}
}
@article{KrossnerZuelickeStaikovaetal.1995,
  author    = {Kroßner, Thomas and Z{\"u}licke, Lutz and Staikova, Mima and Peyerimhoff, Sigrid D.},
  title     = {Ab-initio investigation of the electronic spectrum of the chloroformyl radical ClCO},
  year      = {1995},
  language  = {en}
}
@book{RitschelMahapatraZuelicke1997,
  author    = {Ritschel, Thomas and Mahapatra, Susanta and Z{\"u}licke, Lutz},
  title     = {Classical trajectory calculations for inelastic scattering of protons by N2 Molecules},
  series = {Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam},
  volume    = {1997, 01},
  journal   = {Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam},
  publisher = {Univ.},
  address   = {Potsdam},
  pages     = {11 S., [10] S. : graph. Darst.},
  year      = {1997},
  language  = {en}
}
@article{KrossnerZuelickeVetteretal.1994,
  author    = {Kroßner, Thomas and Z{\"u}licke, Lutz and Vetter, Reinhard and Peyerimhoff, Sigrid D. and Peric, Miljenko},
  title     = {Ab-initio study of the potential energy surfaces of doublet valence and Rydberg states of FCO},
  year      = {1994},
  language  = {en}
}
@article{KrossnerPericVetteretal.1994,
  author    = {Kroßner, Thomas and Peric, Miljenko and Vetter, Reinhard and Z{\"u}licke, Lutz},
  title     = {Ab-initio investigation of the vibrational structure of absorption and emission spectra of FCO},
  year      = {1994},
  language  = {en}
}
@article{ZuelickeZuhrtChapuisatetal.1994,
  author    = {Z{\"u}licke, Lutz and Zuhrt, Christian and Chapuisat, Xavier and Saint-Esp{\´e}s, C{\´e}cile},
  title     = {Internal dynamics of simple floppy molecules},
  year      = {1994},
  language  = {en}
}
@book{RagnettiZuhrtZuelicke1995,
  author    = {Ragnetti, Francesca and Zuhrt, Christian and Z{\"u}licke, Lutz},
  title     = {Intramolecular dynamics of the cationic argon trimer},
  series = {Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam},
  volume    = {1995, 03},
  journal   = {Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam},
  publisher = {Univ.},
  address   = {Potsdam},
  pages     = {11, [7] S. : graph. Darst.},
  year      = {1995},
  language  = {en}
}
@article{MahapatraVetterZuhrtetal.1998,
  author    = {Mahapatra, Susanta and Vetter, Reinhard and Zuhrt, Christian and Nguyen, Huu Tong and Ritschel, Thomas and Z{\"u}licke, Lutz},
  title     = {Ground state potential energy surface, 3D time-dependent intramolecular dynamics and vibrational states of the N2H+ molecular ion},
  year      = {1998},
  language  = {en}
}
@article{ChapuisatSaintEspesZuhrtetal.1997,
  author    = {Chapuisat, Xavier and Saint-Esp{\´e}s, C{\´e}cile and Zuhrt, Christian and Z{\"u}licke, Lutz},
  title     = {A weak-mode representation of floppy molecules. IV. Spectroscopic states of model HCN and CNH},
  year      = {1997},
  language  = {en}
}
@book{RagnettiZuhrtZuelicke1995,
  author    = {Ragnetti, Francesca and Zuhrt, Christian and Z{\"u}licke, Lutz},
  title     = {Intramolecular dynamics of the cationic argon trimer},
  publisher = {Univ.},
  address   = {Potsdam},
  pages     = {18 S.},
  year      = {1995},
  language  = {en}
}
@book{NguyenZuelicke1995,
  author    = {Nguyen, Huu Tong and Z{\"u}licke, Lutz},
  title     = {Potential energy surfaces for the interaction of H+ and H- atomic ions with the N2 molecule},
  series = {Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam},
  volume    = {1995, 02},
  journal   = {Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam},
  publisher = {Univ.},
  address   = {Potsdam},
  pages     = {19 S.},
  year      = {1995},
  language  = {en}
}
@article{RitschelMahapatraZuelicke2001,
  author    = {Ritschel, Thomas and Mahapatra, Susanta and Z{\"u}licke, Lutz},
  title     = {Quasiclassical dynamics of proton scattering by N2 on an improved ab initio potential energy surface},
  year      = {2001},
  abstract  = {An improved analytical representation of the ground electronic potential energy surface (PES) of the (H+, N2) system is generated using the ab initio data reported in our earlier work. The new analytical PES function describes adequately the global behavior and in particular the angular dependence of the interaction as well as the long-range part so that it is amenable to scattering studies. We investigate the elastic and inelastic H+-N2 scattering dynamics on this PES by the quasiclassical trajectory method for center-of-mass collision energies in the range 29-144 eV. The trajectory results thus obtained are compared with the available experimental findings and with recent quantum-mechanical (vibrational close-coupling rotational infinite-order sudden) results. Despite some differences, the experimental data are well reproduced by the present calculations.},
  language  = {en}
}
@article{SchwarzAndraeArnoldetal.1999,
  author    = {Schwarz, W. H. Eugen and Andrae, Dirk and Arnold, S. R. and Heidberg, Joachim and Hellmann jr., H. and Hinze, J. and Karachalios, A. and Kovner, M. A. and Schmidt, P. C. and Z{\"u}licke, Lutz},
  title     = {Hans G. Hellmann (1903 - 1938) : ein deutscher Pionier der Quantenchemie in Moskau},
  year      = {1999},
  language  = {de}
}
@article{SchwarzAndraeArnoldetal.1999,
  author    = {Schwarz, W. H. Eugen and Andrae, Dirk and Arnold, S. R. and Heidberg, Joachim and Hellmann jr., H. and Hinze, J. and Karachalios, A. and Kovner, M. A. and Schmidt, P. C. and Z{\"u}licke, Lutz},
  title     = {Hans G. Hellmann (1903 - 1938) : ein Pionier der Quantenchemie},
  year      = {1999},
  language  = {de}
}
@article{ZuhrtNeumannZuelicke1999,
  author    = {Zuhrt, Christian and Neumann, Rainer and Z{\"u}licke, Lutz},
  title     = {Investigation of vibrational states of the ArHCl+ cation in the electronic ground state},
  year      = {1999},
  language  = {en}
}