Intermolecular Interactions and Elementary Reactions

Studies of several intermolecular interactions and chemical reactions

In the past we have computed accurate coupled potential energy surfaces for elementary reactions such as

F(2P1/2,2P3/2)+ H→ HF + H

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):

F + H2 → HF + H

Li + HF → LiF + H

Cl + H2 → HCl + H

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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