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Accurate ab initio Calculations for Vanadium Oxide Clusters

In: High Performance Computing in Science and Engineering ’02

Author

Listed:
  • Mikhail Pykavy

    (Technische Universität Berlin, Institut für Chemie, Fakultät II)

  • Christoph van Wüllen

    (Technische Universität Berlin, Institut für Chemie, Fakultät II)

Abstract

Multi reference correlation calculations (MR-CI and MR-ACPF) have been performed for small VnOm clusters. VO2 has two doublet states which are so close that it is difficult to predict the symmetry of the ground state. For V2O 4 + and V2O4 we find minimum energy structures of C 2h . symmetry (trans bending of the vanadyl units) in contrast to what has been reported in the literature. The magnetic coupling of the electrons is such that low spin states are favoured (singlet for V2O4, doublet for V2O 4 - ).

Suggested Citation

  • Mikhail Pykavy & Christoph van Wüllen, 2003. "Accurate ab initio Calculations for Vanadium Oxide Clusters," Springer Books, in: Egon Krause & Willi Jäger (ed.), High Performance Computing in Science and Engineering ’02, pages 230-240, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-59354-3_19
    DOI: 10.1007/978-3-642-59354-3_19
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