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Intermolecular Interactions and Elementary 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


Publications:

 

 F. Lique, G. Li, H.-J. Werner, and M.H. Alexander
Communication: Non-adiabatic coupling and resonances in the F + H2 reaction at low energies
J. Chem. Phys. 134, 231101 (2011)

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)

X. Wang, W. Dong, C. Xiao, L. Che, Z. Ren, D. Dai, X. Wang, P. Casavecchia, X. Yang, B. Jiang, D. Xie, Z. Sun, S.-Y. Lee, D. H. Zhang, H.-J. Werner, and M. H. Alexander
The extent of non-Born-Oppenheimer coupling in the reaction of Cl(2P) with para-H2
externer Link SCIENCE 24, 573 (2008)

F. Lique, M. H. Alexander, G. Li, H.-J. Werner, S. A. Nizkorodov, W. W. Harper, and D. J. Nesbitt
Evidence for excited spin-orbit state reaction dynamics in F + H2: Theory and experiment
externer Link J. Chem. Phys. 128, 084313 (2008)

H.-J. Werner, M. Kallay, and J. Gauss
The barrier height of the F + H2 reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations
externer Link J. Chem. Phys. 128, 034305 (2008)

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)

L. Che, Z. Ren, X. Wang, W. Dong, D. Dai, X. Wang, D. H. Zhang, X. Yang, L. Sheng, G. Li, H.-J. Werner, F. Lique, and M. H. Alexander
Breakdown of the Born-Oppenheimer approximation in the F + o-D2 -> DF + D reaction
externer Link SCIENCE 317, 1061 (2007)

G. Li, H.-J. Werner, F. Lique, and M. H. Alexander
New ab initio potential energy surfaces for the F + H2 reaction
externer Link J. Chem. Phys. 127, 174302 (2007)

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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