The Göttingen Theoretical Chemistry Group

Research interests


The Göttingen Theoretical Chemistry Group concentrates its research interests on the fields of Theoretical Molecular Spectroscopy and Theoretical Reaction Dynamics, pursuing both method development and a variety of applications. The latter are often conducted in national and international cooperation with experimentalists. Several of the projects successfully carried out within the past fifteen years were performed within the Collaborative Research Center SFB 357 “Molecular Mechanisms of Unimolecular Processes” and the Research Training Groups GK “Kinetics and Selectivity of Chemical Processes in Compressed Fluid Phase” and GRK 782 “Spectroscopy and Dynamics of Molecular Aggregates, Chains and Coils”. Since 2005, PD Dr. Schmatz is leading a subproject within SPP 1179 “Organocatalysis”.

Current research topics

  • Calculation of accurate potential energy surfaces by ab initio methods (e.g., coupled cluster, MRCI or variants thereof) and their analytical representation
  • Treatment of nuclear dynamics (bound and scattering/resonance states) by time-independent and time-dependent methods (grid-based methods, variational and iterative schemes, wave-packet propagation)
  • Calculation of various molecular properties (e.g., vibrational frequencies, rotational constants, electric moments, intensities, ionisation potentials, electronic excitation energies)
  • Calculations of barrier heights for chemical reactions; lifetimes of reactive resonances; photodissociation dynamics
  • Quantum-mechanical calculation of reaction probabilities and reaction cross sections for chemical transformations
  • Quantum-chemical elucidation of mechanism in chemical reactions (inorganic and organic systems)
  • Calculations of rate constants within statistical models


Main applications:

  • Reactive species (e.g., radicals, carbenes or ions) of interest to combustion processes, atmospheric chemistry and interstellar cloud chemistry
  • Intermolecular interactions and properties of small molecular clusters
  • Intermediates in SN2 and proton-transfer reactions
  • Decay of organic peroxo compounds
  • Bifunctional organocatalysts


Current international cooperations:

ˇ        Prof. C. B. Harris and Prof. D. Neumark (Berkeley/USA)

ˇ        Dr. M. McCarthy and Prof. P. Thaddeus (Harvard Univ.)

ˇ        Prof. T. Hirano (Ochanomizu Univ./Tokio)

ˇ        Prof. C. Degli Esposti and Dr. C. Puzzarini (Univ. Bologna)

ˇ        Prof. H. Linnartz (Univ. Leiden/Netherlands)

ˇ        Prof. P. Rosmus (Univ. Marne-la-Vallee/France)

ˇ        Prof. P. Schwerdtfeger (Massey Univ., Auckland/New Zealand)








Last change: 2006-07-31