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unilogo Universität Stuttgart
Institut für Theoretische Chemie

Publikationen 1999

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D. Skouteris, D. E. Manolopoulos, W. Bian, H.-J. Werner, L.-H. Lai and K. Liu
The entrance valley of the Cl+HD reaction
externer Link Science 286, 1713 (1999)

U. Manthe, W. Bian and H.-J. Werner
Quantum mechanical calculation of the thermal rate constant for the H2+Cl → H+HCl reaction
externer Link Chem. Phys. Lett. 313, 647 (1999)

M. Schütz, G. Hetzer and H.-J. Werner
Low-order scaling local electron correlation methods. I. Linear scaling local MP2
externer Link J. Chem. Phys. 111, 5691 (1999)

D. Simah, B. Hartke and H.-J. Werner
Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces
externer Link J. Chem. Phys. 111, 4523 (1999)

M. Hochlaf, G. Chambaud, P. Rosmus, T. Andersen and H.-J. Werner
The quartet and sextet states of CS-
externer Link J. Chem. Phys. 110, 11835 (1999)

N. Runeberg, M. Schütz and H.-J. Werner
The aurophilic attraction as interpreted by local correlation methods
externer Link J. Chem. Phys. 110, 7210 (1999)

F. Eckert and H.-J. Werner
Local interpolation of ab initio potential energy surfaces for direct dynamics studies of chemical reactions
externer Link Chem. Phys. Lett. 302, 208 (1999)

G. Rauhut, A. El Azhary, F. Eckert, U. Schumann and H.-J. Werner
Impact of local approximations on MP2 vibrational frequencies
externer Link Spectrochimica Acta 55, 647 (1999); Special Issue: Theoretical spectroscopy: State of the Science

M. Schütz, R. Lindh and H.-J. Werner
Integral-direct electron correlation methods
externer Link Mol. Phys. 96, 719 (1999)

S. Záliš, H. Stoll, E. J. Baerends and W. Kaim
The d0, d1 and d2 configurations in known and unknown tetrathiometal compounds MS4n- (M = Mo, Tc, Ru; W, Re, Os). A Quantum Chemical Study
externer Link Inorg. Chem. 38, 6101 (1999)

K. Rościszewski, B. Paulus, P. Fulde and H. Stoll
Ab-initio calculation of ground-state properties of rare-gas crystals
externer Link Phys. Rev. B 60, 7905 (1999)

E. Czuchaj and H. Stoll
Calculation of ground- and excited-State potential energy curves for the Cd-rare gas complexes
externer Link Chem. Phys. 248, 1 (1999)

A. Shukla, M. Dolg, P. Fulde and H. Stoll
Wavefunction-based correlated ab-initio calculations on crystalline solids
externer Link Phys. Rev. B 60, 5211 (1999)

P. Fulde, H. Stoll and K. Kladko
On the ground state of solids with strong electron correlations
externer Link Chem. Phys. Lett. 299, 481 (1999)

G. Rauhut and F. Eckert
A Computational Study on the Mechanism and Kinetics of the Pyrolysis of 2-Nitrophenyl Azide
externer Link J. Phys. Chem. A 103, 9086 (1999)

G. Rauhut and F. Eckert
Quantum Chemical Studies on the Reactivity of Electron-Rich Heterocycles: Benzofuroxans
Science Progress 82, 209 (1999)

F. Eckert, G. Rauhut, A. R. Katritzky and P. J. Steel
A Theoretical and Experimental Study of the Molecular Rearrangement of 5-Methyl-4-nitrobenzofuroxan
externer Link J. Am. Chem. Soc. 121, 6700 (1999)

R. Lindh, A. Bernhardsson and M. Schütz
Benzyne Thermochemistry: A Benchmark ab Initio Study
externer Link J. Phys. Chem. A, 103 9913 (1999)

R. Lindh, A. Bernhardsson and M. Schütz
Force-Constant Weighted Redundant Coordinates in Molecular Geometry Optimizations
externer Link Chem. Phys. Letters 303, 567 (1999)

R.Polly and P. R. Taylor
Calculations of the absorption spectrum of chromone
externer Link J. Phys. Chem. A 103, 10343 (1999)

R. Polly, S. Dinev, L. Windholz, S. Milošević and B. A. Hess
Green bands of the CsHg molecule
externer Link J. Chem. Phys. 110, 8992 (1999)

DON Gardner and L. von Szentpaly
Valence state atoms in molecules. 5. Universal scaling of the inner branch of fifty RKR potential energy curves. Comparison of the valence state, Morse, and Rydberg curves
externer Link J. Chem. Phys. A 103, 9313 (1999)