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unilogo Universität Stuttgart
Institut für Theoretische Chemie

Publikationen 2005


E. Goll, H.-J. Werner and H. Stoll
A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers
externer Link Phys. Chem. Chem. Phys. 7, 3917 (2005)

M. F. Rode and H.-J. Werner
Ab initio study of the O2 binding in dicopper complexes
externer Link Theor. Chem. Acc. 114, 309 (2005)

T. Hrenar, H.-J. Werner and G. Rauhut
Towards accurate ab initio calculations on the vibrational modes of the alkaline earth metal hydrides
externer Link Phys. Chem. Chem. Phys. 7, 3123 (2005)

R. Bobbenkamp, A. Paladini, A. Russo, H. J. Loesch, M. Menéndez, E. Verdasco, F. J. Aoiz and H.-J. Werner
Effect of rotational energy on the reaction Li+HF (v=0,j) → LiF+H: An experimental and computational study
externer Link J. Chem. Phys. 122, 244304 (2005)

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)
externer Link Chem. Phys. Lett. 405, 148 (2005)

H. Stoll, B. Paulus and P. Fulde
On the accuracy of correlation-energy expansions in terms of local increments
externer Link J. Chem. Phys. 123, 144108 (2005)

I. S. Lim, P. Schwerdtfeger, T. Söhnel and H. Stoll
Ground-state properties and static dipole polarizabilities of the alkali dimers from K2n to Fr2n (n=0,+1) from scalar relativistic pseudopotential coupled cluster and density functional studies
externer Link J. Chem. Phys. 122, 134307 (2005)

I. S. Lim, P. Schwerdtfeger, B. Metz and H. Stoll
All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119
externer Link J. Chem. Phys. 122, 104103 (2005)

D. Figgen, G. Rauhut, M. Dolg and H. Stoll
Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac-Hartree-Fock data
externer Link Chem. Phys. 311, 227 (2005)

K. Pflüger, M. Paulus, S. Jagiella, T. Burkert and G. Rauhut
Multi-level vibrational SCF calculations and FTIR measurements on furazan
externer Link Theor. Chem. Acc. 114, 327 (2005)

S. Schweiger and G. Rauhut
Double proton transfer reactions at the transition from a concerted to a stepwise mechanism: a comparative ab initio study
externer Link Phys. Chem. Chem. Phys. 7, 493 (2005)

G. Rauhut and S. Schweiger
Potential Energy Surfaces of Unusual Double Proton Transfer Reactions
in High Performance Computing in Science and Engineering '04, E. Krause, W. Jäger, M. Resch (Eds.), Springer, Heidelberg, 2005, p. 323