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Ab initio investigation of the ground and excited states of MoO+,2+,─ and their catalytic strength on water activation

Abstract

The charged molybdenum monoxides, MoO+,2+,─, were studied by multireference configuration interaction and coupled cluster calculations in conjunction with large basis sets. Full potential energy curves were constructed and bonding patterns were proposed for several low-lying electronic states of the three species. Our numerical results involve accurate equilibrium bond lengths, harmonic vibrational frequencies, anharmonicities, excitation energies, and binding energies. This is the first high-level theoretical investigation and our results compare favorably with the limited existing experimental data. Nine states of MoO2+ are bound with respect to the lowest energy fragments Mo+ + O+, while MoO─ has five bound electronic states with respect to MoO + e─. Energetics, including activation energies, are given for the reaction between the lowest lying electronic states of the titled species and water. It is shown that MoO─ is clearly more efficient at activating an OH bond.

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Publication details

The article was received on 14 Mar 2018, accepted on 16 Apr 2018 and first published on 17 Apr 2018


Article type: Paper
DOI: 10.1039/C8CP01676C
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Ab initio investigation of the ground and excited states of MoO+,2+,─ and their catalytic strength on water activation

    I. R. Ariyarathna and E. Miliordos, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP01676C

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