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Sophya Garashchuk, Department of Chemistry and Biochemistry

Development of approximate quantum potential method applicable to large molecular systems and studies of reactivity of hyperthermal oxygen



For general problems, the exact determination of the quantum potential is at least as difficult as the solution of the standard Schrodinger equation, but the quantum trajectory formulation provides a convenient starting point for approximation of the "quantum'' quantities which are small in the semiclassical limit of heavy particles such as nuclei. We develop global approximations to the quantum potential, which capture dominant quantum effects, such as zero-point energy, tunneling, wavepacket bifurcation, in a computationally efficient manner (currently tested for up to 40 degrees of freedom).