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Energetics and Dipole Moment of Transition Metal Monoxides by Quantum Monte Carlo
The transition metal-oxygen bond appears very prominently throughout
chemistry and solid-state physics. Many materials, from biomolecules to
ferroelectrics to the components of supernova remnants contain this bond in
some form. Many of these materials' properties depend strongly on fine details
of the TM-O bond, which makes accurate calculations of their properties very
challenging. Here we report on highly accurate first principles calculations of
the properties of TM monoxide molecules within fixed-node Diffusion Monte Carlo
and Reptation Monte Carlo.Comment: 6 pages, 2 figures, submitted to Journal of Chemical Physic
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