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unilogo Universität Stuttgart
Institut für Theoretische Chemie

Publikationen 2000

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M. H. Alexander, D. E. Manolopoulos and H.-J. Werner
An investigation of the F + H2 reaction based on a full ab initio description of the open-shell character of the F(2P) atom
externer Link J. Chem. Phys. 113, 11084 (2000)

G. Hetzer, M. Schütz, H. Stoll and H.-J. Werner
Low-order scaling local electron correlation methods II: Splitting the Coulomb operator in linear scaling local MP2
externer Link J. Chem. Phys. 113, 9443 (2000)

A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles and P. Palmieri
Spin-orbit matrixelements for internally contracted multireference configuration interaction wavefunctions
externer Link Mol. Phys. 98, 1823 (2000)

G. Chambaud, H. Gritli, P. Rosmus, H.-J. Werner and P. J. Knowles
The ion-molecule reaction O+(4S) + N2(X1Σ+) →NO+(X1Σ+, v') + N(4S) and the predissociation of the A2Σ+ and B2Π states of N2O+
externer Link Mol. Phys. 98, 1793 (2000)

A. Nicklass, K. A. Peterson, A. Berning, H.-J. Werner and P. J. Knowles
Convergence of Breit-Pauli spin-orbit matrix elements with basis set size amd configuration interaction space. The halogen atoms F, Cl and Br
externer Link J. Chem. Phys. 112, 5624 (2000)

M. Schütz and H.-J. Werner
Local perturbative triples correction (T) with linear cost scaling
externer Link Chem. Phys. Lett. 318, 370 (2000)

J. Gauss and H.-J. Werner
NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach
externer Link Phys. Chem. Chem. Phys. 2, 2083 (2000)

P. Celani and H.-J. Werner
Multireference perturbation theory for Large Restricted and Selected Active Space Reference wavefunctions
externer Link J. Chem. Phys. 112, 5546 (2000)

M. H. Alexander, X. Yang, P. J. Dagdigian, A. Berning and H.-J. Werner
Potential energy surfaces for the CN(X2Σ+, A2Π) Ar system and inelastic scattering within the A state
externer Link J. Chem. Phys. 112, 781 (2000)

W. Bian and H.-J. Werner
A potential energy surface for the Cl + H2 → Cl + H reaction
externer Link J. Chem. Phys. 112, 220 (2000)

H.-J. Werner
Perspective on ''Theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions'' by Wilfried Meyer [J. Chem. Phys. 64 2901 (1976)]
externer Link Theor. Chem. Acc. 103, 322 (2000)

M. Kaupp, B. Metz and H. Stoll
Breakdown of bond length - Bond strength correlation. A case study
externer Link Angew. Chem. 112, 4780 (2000) [Angew. Chem. Int. Ed. 39, 4607 (2000)]

P. Pyykkö and H. Stoll
Relativistic pseudopotential calculations, 1993 - June 1999 in:
externer Link R.S.C. Specialist Periodical Reports, Chemical Modelling, Applications and Theory, Vol. 1, A. Hinchliffe (Ed.), Cambridge, 2000

K. Rościszewski, B. Paulus, P. Fulde and H. Stoll
Ab-initio coupled-cluster calculations for the fcc and hcp structures of rare-gas solids
externer Link Phys. Rev. B 62, 5482 (2000)

P. Schwerdtfeger, J. R. Brown, J. K. Laerdahl and H. Stoll
The accuracy of the pseudopotential approximation. III. A comparison between pseudopotential and all-electron methods for Au and AuH
externer Link J. Chem. Phys. 113, 7110 (2000)

B. Metz, H. Stoll and M. Dolg
Small-core multiconfiguration Dirac-Hartree-Fock-adjusted pseudopotentials for post-d main group elements: Application to PbH and PbO
externer Link J. Chem. Phys. 113 2563 (2000)

P. Botschwina, B. Schulz, R. Oswald and H. Stoll
A theoretical investigation of the silicon-carbon chain molecule SiC8
Z. Phys. Chem. 214, 797 (2000)

P. Fulde and H. Stoll
Quantum chemical treatment of strong electron correlations
externer Link Foundations of Physics 30, 2049 (2000)

S. Schmatz, P. Botschwina and H. Stoll
Coupled-cluster calculations for the SN2 Reaction Cl- + CH3 Br → ClCH3 + Br-
externer Link Int. J. Mass Spectrom. 201, 277 (2000)

M. Albrecht, P. Fulde and H. Stoll
An ab-initio estimate of correlation effects on the band gap of covalent semiconductors: Diamond and silicon
externer Link Chem. Phys. Lett. 319, 355 (2000)

E. Czuchaj, M. Krośnicki and H. Stoll
Theoretical study of ground- and excited-state potential energy surfaces for the Ca+-H2 complex
externer Link Mol. Phys. 98, 419 (2000)

B. Metz, M. Schweizer, H. Stoll, M. Dolg and W. Liu
A small-core MCDHF-adjusted pseudopotential for Tl - Application to TlX (X = F, Cl, Br, I)
externer Link Theor. Chem. Acc. 104, 22 (2000)

G. Rauhut
Quantenchemische Berechnungen molekularer Schwingungsspektren: Methoden und Anwendungen
Habilitationsschrift Universität Stuttgart, (2000)

G. Rauhut and F. Eckert
Quantum Chemical Studies on Heterocyclic Rearrangements in Benzofuroxans:Reaction Paths, Vibrational Spectra, and Rate Constants in:
externer Link High Performance Computing in Science and Engineering '99, E. Krause, W. Jäger (Eds.), Springer, Heidelberg, p.183 (2000)

M. Schütz
Low-order scaling local electron correlation methods. III. Linear scaling local perturbative triples correction (T)
externer Link J. Chem. Phys. 113, 9986 (2000)