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unilogo Universität Stuttgart
Institut für Theoretische Chemie

Publikationen 2001

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G. Rauhut and H.-J. Werner
Analytical energy gradients for local Coupled-Cluster Methods
externer Link Phys. Chem. Chem. Phys. 3, 4853 (2001)

J. A. Kłos, G. Chałasiński, M. M. Szczęśniak and H.-J. Werner
Ab initio calculations of adiabatic and diabatic potential energy surfaces of Cl(2P)-HCL(1Σ+) van der Waals complex
externer Link J. Chem. Phys. 115, 3085 (2001)

F. J. Aoiz, L. Bañares, J. F. Castillo, M. Menéndez, D. Skouteris and H.-J. Werner
A quantum mechanical and quasi-classical trajectory study of the Cl + H2 reaction and its isotopic variants. Dependence of the integral cross sections on the collision energy and reagent rotation.
externer Link J. Chem. Phys. 115, 2074 (2001)

D. Skouteris, H.-J. Werner, F. J. Aoiz, L. Bañares, J. F. Castillo, M. Menéndez, N. Balucani, L. Cartechini and P. Casavecchia
Experimental and theoretical differential cross sections for the reactions Cl + H2/D2
externer Link J. Chem. Phys. 114, 10662 (2001)

D. Skouteris, Bernd Hartke and H.-J. Werner
Calculation of the Raman spectrum of photodissociating H2S around 195 nm
externer Link J. Phys. Chem. A 105, 2458 (2001)

S. Kalvoda, B. Paulus, M. Dolg, H. Stoll and H.-J. Werner
Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)2- (n=5-12) and B4H4
externer Link Phys. Chem. Chem. Phys. 3, 514 (2001)

M. Schütz and H.-J. Werner
Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)
externer Link J. Chem. Phys. 114, 661 (2001)

M. Dolg, H. Stoll, M. Seth and P. Schwerdtfeger
On the performance of energy-consistent spin-orbit pseudopotentials: (111)H Revisited
externer Link Chem. Phys. Lett. 345, 490 (2001)

E. Czuchaj, M. Krośnicki and H. Stoll
Ab initio calculations for the potential curves and spin-orbit coupling of Mg2
externer Link Theor. Chem. Acc. 107, 27 (2001)

P. Botschwina, T. Dutoi, M. Mladenović, R. Oswald, S. Schmatz and H. Stoll
Theoretical investigations of proton-bound cluster ions
externer Link Faraday Discuss. 118, 433 (2001)

A. N. Kuznetsov, L. Kloo, M. Lindsjö, J. Rosdahl and H. Stoll
Ab initio calculations on bismuth cluster polycations
externer Link Chem. Eur. J. 7, 2821 (2001)

E. Czuchaj, M. Krośnicki and H. Stoll
Quasirelativistic valence ab-initio calculation of the potential curves for the Zn-rare gas van der Waals molecules
externer Link Chem. Phys. 265, 291 (2001)

P. Botschwina and H. Stoll
The hydrogen-bonded cluster anions Br- ... HCCH and I- ... HCCH: results of coupled cluster calculations
externer Link Phys. Chem. Chem. Phys. 3, 1965 (2001)

E. Czuchaj, M. Krośnicki and H. Stoll
Quasirelativistic valence ab-initio calculation of the potential-energy curves for Hg-rare gas atom complexes
externer Link Chem. Phys. 263, 7 (2001)

J. Vaara, O. L. Malkina, H. Stoll, V. G. Malkin and M. Kaupp
Study of relativistic effects on nuclear shieldings using density-functional theory and spin-orbit pseudopotentials
externer Link J. Chem. Phys. 114, 61 (2001)

E. Czuchaj, M. Krośnicki and H. Stoll
Quasirelativistic valence ab-initio calculation of the potential-energy curves for Cd-Rare gas atom pairs
externer Link Theor. Chem. Acc. 105, 219 (2001)

G. Rauhut
Recent Advances in Computing Heteroatom-Rich Five- and Six-Membered Ringsystems
Adv. Heterocycl. Chem. 81, 1 (2001)

G. Rauhut
Theoretical Prediction of a Base-Catalyzed Bicyclic Boulton-Katritzky Rearrangement
externer Link J. Org. Chem. 66, 5444 (2001)

J. Stevens, M. Schweizer and G. Rauhut
Toward an Understanding of the Furoxan - Dinitrosoethylene Equilibrium
externer Link J. Am. Chem. Soc. 123, 7326 (2001)

E. A. Gastilovich, V. G. Klimenko, N. V. Korol'kova and G. Rauhut
Excited Electronic States and Effect of Vibronic-Spin-Orbit Coupling on the Radiative Deactivation of the Lowest Triplet States of Dioxins
externer Link Chem. Phys. 270, 41 (2001)

M. Schütz
Electron Correlation in Large Molecular Systems: From Integral-Direct to Linear Scaling Local Correlation Methods
Habilitationsschrift Universität Stuttgart (2001)

DON Gardner and L. von Szentpaly
Valence-state atoms in molecules. 6. Universal ionic-covalent potential energy curves
externer Link J. Chem. Phys. A 105, 9467 (2001)