Abstract
Multiple-scattering X αβ-spin polarized calculations on clusters have been performed to establish a pattern of stability and electronic structure of this kind of dimer with atomic bridging species. In both cases the ground state had high spin, as did transition metal diatomics as found by Harris and Jones. Nevertheless, this causes a completely occupied set of majority spin orbitals and an incompletely filled group of minority spin ones with nonbonding d-metal character. As a result, a slightly bound dimer results from two monomers. From this result, and the fact that synthesized Ru(II) dimers are diamagnetic, it is concluded that stable halogen-bridged dimers would be obtained only if σ-electron-donating soft ligands and/or π-high-acceptor ones are attached to the metal center.
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