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 |
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Hauptverfasser: | , , , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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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. |
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ISSN: | 0031-9007 1079-7114 |
DOI: | 10.1103/physrevlett.109.053001 |