In the past we have computed accurate coupled potential energy surfaces for elementary reactions such as
These were subsequently used in quantum reactive scatting calculations. Our particular interest was on the effect of spin-orbit and non-adiabatic interactions on the reaction dynamics. Furthermore, we have computed various intermolecular interaction potentials and studied collision-induced rotational, vibrational, and electronic relaxation processes.
Examples of Potential Energy Surfaces (click on the reaction for more information):
Intermolecular Interactions
S. Chabbal, H. Stoll, H.-J. Werner, and Th. Leininger
Analytic gradients for the combined sr-DFT/lr-MP2 method: application to weakly bound systems
Mol. Phys. 108, 3373 (2010)
O. Marchetti und H.-J. Werner
Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method
J. Phys. Chem. A 113, 11580 (2009)
O. Marchetti, and H.-J. Werner
Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions
Phys. Chem. Chem. Phys. 10, 3400 (2008)
E. Goll, T. Leininger, F. R. Manby, A. Mitrushchenkov, H.-J. Werner, and H. Stoll
Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes
Phys. Chem. Chem. Phys. 10, 3353 (2008)
J. Grant Hill, James A. Platts, and H.-J. Werner
Calculation of Intermolecular Interactions in the Benzene Dimer using Coupled-Cluster and Local Electron Correlation Methods
Phys. Chem. Chem. Phys. 8, 4072 (2006)
S. Riedel, P. Pyykkö, R. A. Mata and H.-J. Werner
Comparative calculations for the A-frame molecules [S(MPH3)2] (M = Cu, Ag, Au) at levels up to CCSD(T)
Chem. Phys. Lett. 405, 148 (2005)
L. Magnko, M. Schweizer, G. Rauhut, M. Schuetz, H. Stoll, and H.-J. Werner
A Comparison of the metallophilic attraction in (X-M-PH3)2 (M=Cu, Ag, Au; X=H, Cl)
Phys. Chem. Chem. Phys. 4, 1006 (2002)
N. Runeberg, M. Schütz, and H.-J. Werner
The aurophilic attraction as interpreted by local correlation methods
J. Chem. Phys. 110, 7210 (1999)
M. Schütz, G. Rauhut, and H.-J. Werner
Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H2O)n, n=2-4
J. Phys. Chem. A 102, 5997 (1998)
B. Hartke, M. Schütz, and H.-J. Werner
Improved intermolecular water potential from global geometry optimization of small water clusters using local MP2
Chem. Phys. 239, 561 (1998)
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