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J Chem Phys. 2007 Jan 21;126(3):034105.

Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo.

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1
Center for High Performance Simulation and Department of Physics, North Carolina State University, Raleigh, North Carolina 27695, USA.

Abstract

The transition metal (TM) 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 the authors report on highly accurate first principles calculations of the properties of TM monoxide molecules within fixed-node diffusion Monte Carlo and reptation Monte Carlo.

PMID:
17249863
DOI:
10.1063/1.2428294
[Indexed for MEDLINE]
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