Spin multiplicity and symmetry breaking in vanadium-benzene complexes

We present accurate quantum Monte Carlo (QMC) calculations which enabled us to determine the structure, spin multiplicity, ionization energy, dissociation energy, and spin-dependent electronic gaps of the vanadium-benzene system. From total and ionization energy we deduce a high-spin state with vast...

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Veröffentlicht in:Physical review letters 2012-07, Vol.109 (5), p.053001-053001, Article 053001
Hauptverfasser: Horváthová, L, Dubecký, M, Mitas, L, Stich, I
Format: Artikel
Sprache:eng
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Zusammenfassung:We present accurate quantum Monte Carlo (QMC) calculations which enabled us to determine the structure, spin multiplicity, ionization energy, dissociation energy, and spin-dependent electronic gaps of the vanadium-benzene system. From total and ionization energy we deduce a high-spin state with vastly different energy gaps for the two spin channels. For this purpose we have used a multistage combination of techniques with consecutive elimination of systematic biases except for the fixed-node approximation in QMC calculations. Our results significantly differ from the established picture based on previous less accurate calculations and point out the importance of high-level many-body methods for predictive calculations of similar transition metal-based organometallic systems.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.109.053001