Coupled nuclear and electron dynamics in the vicinity of a conical intersection
Thomas Schnappinger,
Regina de Vivie-Riedle
Abstract:Ultrafast optical techniques allow to study ultrafast molecular dynamics involving both nuclear and electronic motion. To support interpretation, theoretical approaches are needed that can describe both the nuclear and electron dynamics. Hence, we revisit and expand our ansatz for the coupled description of the nuclear and electron dynamics in molecular systems (NEMol). In this purely quantum mechanical ansatz the quantum-dynamical description of the nuclear motion is combined with the calculation of the elect… Show more
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