TY  - JOUR
A1  - Ritschel, Thomas
A1  - Kuntz, Philip J.
A1  - Zulicke, Lutz
T1  - Structure and dynamics of cationic van-der-Waals clusters : I. Binding and structure of protonated argon clusters
N2  - 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
Y1  - 2005
ER  - 
TY  - JOUR
A1  - Ritschel, Thomas
A1  - Zülicke, Lutz
A1  - Kuntz, Philip J.
T1  - Cationic Van-der-Waals complexes : theoretical study of Ar2H+ structure and stability
N2  - 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.
Y1  - 2004
ER  - 
TY  - JOUR
A1  - Vetter, Reinhard
A1  - Ritschel, Thomas
A1  - Zülicke, Lutz
A1  - Peterson, Kirk A.
T1  - Theoretical Study of the Low-Lying Electronically Excited States of OBrO
N2  - 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.
Y1  - 2003
ER  - 
TY  - JOUR
A1  - Zülicke, Lutz
A1  - Ragnetti, Francesca
A1  - Neumann, Rainer
A1  - Zuhrt, Christian
T1  - Ionized Van-der-Waals systems : structure and interactions
JF  - Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam
Y1  - 1996
VL  - 1996, 01
PB  - Univ.
CY  - Potsdam
ER  - 
TY  - JOUR
A1  - Vetter, Reinhard
A1  - Zülicke, Lutz
A1  - Koch, Anette
A1  - Dishoeck, Ewine F. van
A1  - Peyerimhoff, Sigrid D.
T1  - Photodissociation of NH2 : two-dimensional potential energy surfaces for the dissociation into NH and H
Y1  - 1996
ER  - 
TY  - JOUR
A1  - Ragnetti, Francesca
A1  - Zuhrt, Christian
A1  - Zülicke, Lutz
T1  - Intramolecular dynamics of the cationic argon trimer
Y1  - 1996
ER  - 
TY  - JOUR
A1  - Zülicke, Lutz
A1  - Ragnetti, Francesca
A1  - Neumann, Rainer
T1  - Ionized Van-der-Waals systems : structure and interactions
Y1  - 1997
ER  - 
TY  - JOUR
A1  - Staikova, Mima
A1  - Peyerimhoff, Sigrid D.
A1  - Zülicke, Lutz
T1  - Ab-initio investigation of the hyperfine structure in the 12+(12A) and the 12(12A,22A) system of the FCO radical
Y1  - 1995
ER  - 
TY  - JOUR
A1  - Mahapatra, Susanta
A1  - Vetter, Reinhard
A1  - Zuhrt, Christian
A1  - Nguyen, Huu Tong
A1  - Ritschel, Thomas
A1  - Zülicke, Lutz
T1  - Bound states and time-dependent dynamics of the N2H+ molecular ion in its ground electronic state. I. 2D treatment
Y1  - 1997
ER  - 
TY  - JOUR
A1  - Gianturco, Franco A.
A1  - Kumar, Sanjay
A1  - Vetter, Reinhard
A1  - Ritschel, Thomas
A1  - Zülicke, Lutz
T1  - Interaction anisotropy and vibrational excitation in proton scattering from N2(1sigma g+)
Y1  - 1997
ER  -