1989
DOI: 10.1039/c39890001604
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On the bonding to transition metal atoms in low oxidation states

Abstract: Ab initio spin-coupled calculations have been carried out on MH and MH+ species to investigate the electronic structure of systems containing transition metal atoms in low oxidation states; results are presented for VH, where the bonding can be understood in terms of the overlap between a 'bonding hybrid' on vanadium and a distorted Is function on hydrogen.

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Cited by 8 publications
(11 citation statements)
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“…A key factor in determining the ground state symmetries of the various MH + cations is the distribution of electrons in the various nonbonding transition metal d orbitals, so as to minimize the overall electron repulsion. SC calculations for MH + (M = Sc–Cr, Y–Mo) cations produced much the same description and, moreover, a very similar picture also emerged for the corresponding neutral species 63–65. In general, the additional electron in the neutral species near equilibrium geometry occupies a nonbonding σ‐symmetry orbital, directed away from the MH bond.…”
Section: Resultsmentioning
confidence: 67%
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“…A key factor in determining the ground state symmetries of the various MH + cations is the distribution of electrons in the various nonbonding transition metal d orbitals, so as to minimize the overall electron repulsion. SC calculations for MH + (M = Sc–Cr, Y–Mo) cations produced much the same description and, moreover, a very similar picture also emerged for the corresponding neutral species 63–65. In general, the additional electron in the neutral species near equilibrium geometry occupies a nonbonding σ‐symmetry orbital, directed away from the MH bond.…”
Section: Resultsmentioning
confidence: 67%
“…Our motivation for selecting the particular systems that we study here can be traced back to a series of generalized valence bond (GVB) studies,57–62 which provided a very appealing qualitative model of the chemical bonding in diatomic transition metal hydride cations MH + near equilibrium geometry. Spin‐coupled (SC) calculations, which relaxed certain orbital‐orthogonality and spin‐pairing restrictions in the GVB treatment, provided a very similar picture for the bonding in MH + cations (M = Sc–Cr, Y–Mo) near equilibrium geometry and, moreover, for the corresponding MH neutral species near equilibrium geometry 63–65. Additionally, and of particular relevance to this work, the SC calculations provided a useful qualitative description of the geometry dependence of the bonding in these MH neutral species 63–65…”
Section: Introductionmentioning
confidence: 78%
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