Electronic structure and bonding in heteronuclear dimers of V, Cr, Mo, and W: A CASSCF/CASPT2 study

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Abstract

Heteronuclear dimers like CrMo, CrW, MoW, VCr, VMo, VW, and their anions have been investigated by means of multiconfigurational quantum chemistry methods, using the complete active space self-consistent field followed by second-order perturbation theory, CASSCF/CASPT2. We explored in great detail several spectroscopic properties such as bond length, potential energy surfaces, dissociation energies, ionization potentials, electron affinities, low-lying excited states, vibrational frequencies, and dipole moments. All proposed dimers show ground states with a pronounced multireference character. The group VI heterodimers have a 1∑+ ground state, while the mixed group V-group VI heterodimers show a 2Δ ground state. Among all dimers, only VCr presents a potential energy profile with a deep minimum in the d-d region and a shelf-like potential in the s-s region. All the remaining dimers show only the short-range minimum. The largest effective bond order is obtained for the MoW, with a value of 5.2, that is, a weak sextuple bond. Most of the obtained results are valuable tools to drive future experimental investigations. © 2011 American Chemical Society.

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Ruipérez, F., Ugalde, J. M., & Infante, I. (2011). Electronic structure and bonding in heteronuclear dimers of V, Cr, Mo, and W: A CASSCF/CASPT2 study. Inorganic Chemistry, 50(19), 9219–9229. https://doi.org/10.1021/ic200061h

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