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Quantum Chemical Calculations of Transition Metal Complexes

In: High Performance Computing in Science and Engineering ’03

Author

Listed:
  • Stefan Erhardt

    (Phillipps-Universität Marburg, Fachbereich Chemie)

  • Gernot Frenking

    (Phillipps-Universität Marburg, Fachbereich Chemie)

Abstract

Transition metal complexes show a wide variety of chemical reactions. To gain insight into the bonding situation of these complexes and the transition states involved in these reactions is not only crucial for understanding the underlying principles, but even more for finding new reaction pathways or optimizing reaction conditions in chemical industry. Where experiments fail to obtain the needed results, modern quantum chemical approaches can be utilized to investigate chemical systems and predict their properties. This is a challenging task for computational chemists and demanding in computational resources. Such calculations have been carried out in order to predict geometries, bond energies, and Lewis basicity of various transition metal complexes. A number of projects are still in progress which are including CCSD(T) and MP2 calculations that have been carried out on the HLR. The following chapters give an overview about the research of our group using computational resources of the HLR Stuttgart.

Suggested Citation

  • Stefan Erhardt & Gernot Frenking, 2003. "Quantum Chemical Calculations of Transition Metal Complexes," Springer Books, in: Egon Krause & Willi Jäger & Michael Resch (ed.), High Performance Computing in Science and Engineering ’03, pages 361-380, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-55876-4_27
    DOI: 10.1007/978-3-642-55876-4_27
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