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Issue 17, 2018
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Ab initio investigation of the ground and excited states of MoO+,2+,− and their catalytic strength on water activation

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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.

Graphical abstract: Ab initio investigation of the ground and excited states of MoO+,2+,− and their catalytic strength on water activation

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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., 2018,20, 12278-12287
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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, 20, 12278
    DOI: 10.1039/C8CP01676C

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