Accurate ab initio Calculations for Vanadium Oxide Clusters

Mikhail Pykavy and Christoph van Wüllen
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Mikhail Pykavy: Technische Universität Berlin, Institut für Chemie, Fakultät II
Christoph van Wüllen: Technische Universität Berlin, Institut für Chemie, Fakultät II

A chapter in High Performance Computing in Science and Engineering ’02, 2003, pp 230-240 from Springer

Abstract: 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 - ).

Keywords: Correlation Energy; Potential Energy Curve; Density Functional Method; Vanadium Atom; CASSCF Calculation (search for similar items in EconPapers)
Date: 2003
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-59354-3_19

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DOI: 10.1007/978-3-642-59354-3_19

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