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We present benchmark calculations of nine selected points on potential energy surfaces describing proton transfer processes in three model systems, H5O2+, CH 3 OH…H + …OH 2 , and CH 3 COOH…OH 2 . The calculated relative energies of these geometries are compared to those calculated by various wave function and density functional methods, including the polarized...
We present a new analysis of the nonadiabatic coupling terms in the coupled equations for nuclear motion wave functions when the Born-Oppenheimer (BO) representation is used for the electronic wave function. The new analysis leads to a criterion for truncating the series and neglecting terms in the coupled equations of motion. We show that in general the nonremovable part of the coupling is of the...
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