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Self-consistent charge Xα calculations on small titanium compounds and TiO2 Clusters

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PDMS and Clusters

Part of the book series: Lecture Notes in Physics ((LNP,volume 269))

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Abstract

The calculations presented here mainly focus an three subjects. Firstly they describe the difficulties that arise in deriving parameters for semiempirical calculations on transition metal compounds and what is important in selecting compounds to which they can be fitted. Secondly in an extensive review an known titanium compounds nevertheless they show the possibility of yielding results comparable in quality to the results from the more sophisticated DV-Xα and CI calculations. Finally they show the capability of the SCC-Xα method of yielding reliable results for large size clusters with a justifiable amout of computing time, e.g. the Ti7024PA20 cluster with its 51 atoms and 179 basis orbitals converged after 26 iterations with 2 min 17 sec periteration, i.e. 59 min 22 sec total computation time, on a Siemens 7.882/Fujitsu M-200 computer.

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Authors and Affiliations

  1. I.Institut für Theoretische Physik der Universität Hamburg, Jungiusstr. 9, D-2000, Hamburg 36, West Germany

    M. Hütsch & M. Grodzicki

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  1. M. Hütsch
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  2. M. Grodzicki
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Eberhard R. Hilf Friedrich Kammer Karl Wien

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© 1987 Springer-Verlag

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Hütsch, M., Grodzicki, M. (1987). Self-consistent charge Xα calculations on small titanium compounds and TiO2 Clusters. In: Hilf, E.R., Kammer, F., Wien, K. (eds) PDMS and Clusters. Lecture Notes in Physics, vol 269. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-17209-2_54

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  • DOI: https://doi.org/10.1007/3-540-17209-2_54

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  • Print ISBN: 978-3-540-17209-3

  • Online ISBN: 978-3-540-47404-3

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