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(Color online). The equilibrium structure of and the coordinates used to describe the OH distances.
Projections of the ground state probability distribution, obtained by DMC, onto (a) the six OH distances, (b) Cartesian displacements of the shared hydrogen from the center of the OO bond, with the solid line showing displacements parallel to the axis and dotted and dashed lines displacements perpendicular to this axis, and (c) the torsion coordinate, defined in the text.
Energies of , calculated from the ab initio-based surface of Ref. 11 using diffusion Monte Carlo (DMC) and single reference and reaction path MULTIMODE calculations, denoted MM-SR and MM-RP, respectively.
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