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unilogo Universität Stuttgart
Institut für Theoretische Chemie

Publikationen 2004

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T. Wu, H.-J. Werner and U. Manthe
First-Principles Theory for the H + CH4 → H2+CH3 Reaction
externer Link Science 306, 2227 (2004)

P. Celani, H. Stoll, H.-J. Werner and P. J. Knowles
The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer
externer Link Mol. Phys. 102, 2369 (2004)

R. Polly, H.-J. Werner, F. R. Manby and Peter J. Knowles
Fast Hartree-Fock theory using local density fitting approximations
externer Link Mol. Phys. 102, 2311 (2004)

C. Gillery, P. Rosmus, H.-J. Werner, H. Stoll and J. P. Maier
A theoretical study of the electronically excited states in linear and cyclic C6+
externer Link Mol. Phys. 102, 2227 (2004)

U. Manthe, G. Capecchi and H.-J. Werner
The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl→H+HCl reaction
externer Link Phys. Chem. Chem. Phys. 6, 5026 (2004)

N. Balucani, D. Skouteris, G. Capozza, E. Segoloni, P. Casavecchia, M. H. Alexander, G. Capecchi and H.-J. Werner
The dynamics of the prototype abstraction reaction Cl(2P3/2,1/2) + H2: A comparison of crossed molecular beam experiments with exact quantum scattering calculations on coupled potential energy surfaces
externer Link Phys. Chem. Chem. Phys. 6, 5007 (2004)

S. Skouteris, A. Laganà, G. Capecchi and H.-J. Werner
Rotational and alignment effects in a multisurface wavepacket calculation for the Cl + H2 reaction
externer Link Phys. Chem. Chem. Phys. 6, 5000 (2004)

G. Capecchi and H.-J. Werner
Ab initio calculations of coupled potential energy surfaces for the Cl(2P3/2,1/2) + H2 reaction
externer Link Phys. Chem. Chem. Phys. 6, 4975 (2004)

D. Skouteris, A. Laganà, G. Capecchi and H.-J. Werner
Rotational and alignment effects in a wave packet calculation for the Cl + H2 reaction
externer Link Int. J. Quant. Chem. 99, 577 (2004)

D. Skouteris, A. Laganà, G. Capecchi and H.-J. Werner
Wave packet calculations for the Cl + H2 reaction
externer Link Int. J. Quant. Chem. 96, 562 (2004)

M. H. Alexander, G. Capecchi and H.-J. Werner
Details and consequences of the non-adiabatic coupling in the Cl(2P) + H2 reaction
externer Link Faraday Discuss. 127, 59 (2004)

M. Schütz, H.-J. Werner, R. Lindh and F. R. Manby
Analytical energy gradients for local second-order Møller-Plesset perturbation theory using density fitting approximations
externer Link J. Chem. Phys. 121, 737 (2004)

T. Korona, K. Pflüger and H.-J. Werner
The effect of local approximations in coupled-cluster wavefunctions on dipole moments and static dipole polarisabilities
externer Link Phys. Chem. Chem. Phys. 6, 2059 (2004)

M. P. Deskevich, D. J. Nesbitt and H.-J. Werner
Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F + H2O → HF + OH reaction paths
externer Link J. Chem. Phys. 120, 7281 (2004)

M. Sieger, W. Kaim, D. J. Stufkens, T. L. Snoeck, H. Stoll and S. Záliš
Reduced and excited states of the intermediates (α-diimine)(C5R5)Rh in hydride transfer catalysis schemes: EPR and resonance Raman spectroscopy, and comparative DFT calculations of Co, Rh and Ir analogues
externer Link Dalton Trans., 3815 (2004)

B. Paulus, K. Rościszewski, N. Gaston, P. Schwerdtfeger and H. Stoll
The Convergence of the Ab-Initio Many-Body Expansion for the Cohesive Energy of Solid Mercury
externer Link Phys. Rev. B 70, 165106 (2004)

J. Breidung, W. Thiel, D. Figgen and H. Stoll
A Systematic Ab-Initio Study of the Equilibrium Geometry and Vibrational Wavenumbers of Bismuthine
externer Link J. Chem. Phys. 120, 10404 (2004)

G. Rauhut
Efficient calculation of potential energy surfaces for the generation of vibrational wave functions
externer Link J. Chem. Phys. 121, 9313 (2004)

S. Schweiger, B. Hartke and G. Rauhut
Analysis and dynamics of unusual double proton transfer reactions based on the reaction path hamiltonian
externer Link Phys. Chem. Chem. Phys. 6, 3341 (2004)

G. Rauhut
Trendberichte Theoretische Chemie 2003: Theoretische Organische Chemie
externer Link Nachrichten aus der Chemie 52, 315 (2004)

KJ Donald, WH Mulder, and L. von Szentpaly
Valence-State Atoms in Molecules. 7. Influence of Polarization and Bond-Charge on Spectroscopic Constants of Diatomic Molecules
externer Link J. Chem. Phys. A 108, 595 (2004)