Quantum Chemical Calculations of Transition Metal Complexes

Stefan Erhardt and Gernot Frenking
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Stefan Erhardt: Phillipps-Universität Marburg, Fachbereich Chemie
Gernot Frenking: Phillipps-Universität Marburg, Fachbereich Chemie

A chapter in High Performance Computing in Science and Engineering ’03, 2003, pp 361-380 from Springer

Abstract: 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.

Keywords: Quantum Chemical Calculation; Lower Unoccupied Molecular Orbital; Transition Metal Complex; Bond Dissociation Energy; Bond Dissociation Energy (search for similar items in EconPapers)
Date: 2003
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DOI: 10.1007/978-3-642-55876-4_27

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