CHIMIA, Vol. 58, Issue 05/2004: Theoretical Chemistry

Scientific Content

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Molecular Spectroscopy and Dynamics

Editorial

263

263

Theoretical Chemistry: Molecular Spectroscopy and Dynamics
F. Mariotti, M. Quack, Willeke, Martin; Stohner, Jürgen

Ab initio Vibration-Rotation Spectroscopy
W. Thiel

High-Resolution Photoelectron Spectroscopy and ab initio Quantum Chemistry
S. Willitsch, A. Wüest, F. Merkt

Effects of the Wire Length on H-Atom Transfer in 7-Hydroxyquinoline·(NH3)n: n = 2 and 3
C. Manca, Ch. Tanner, S. Leutwyler

Coupled Anharmonic Vibrational Dynamics of the Hydrogen Bond in Binary Complexes
M. Goubet, B. Madebène, M. Lewerenz

Potential Energy Surfaces for Vibrational and Rotational Wave Packet Motion in Polyatomic Molecular Systems
F. Cuvelier, S. Hervé, R. Marquardt, K. Sagui

Quantum State Resolved Studies of Gas/Surface Reaction Dynamics
R. Beck, T. Rizzo

 311

Quantum Chemistry 'Without Orbitals' – An Old Idea and Recent Developments
T. Wesolowski

 316

Modelling Properties of Molecules with open d- or f-Shells Using Density Functional Theory
C. Daul

Conference Reports

321

Diverses

328

SCG/SSC/SCS

CHIMIA-Report

341