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>Timehyphen;dependent selfhyphen;consistent field (TDSCF) approximation for a reaction coordinate coupled to a harmonic bath: Single and multiple configuration treatments
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Timehyphen;dependent selfhyphen;consistent field (TDSCF) approximation for a reaction coordinate coupled to a harmonic bath: Single and multiple configuration treatments
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机译：Timehyphen;dependent selfhyphen;consistent field (TDSCF) approximation for a reaction coordinate coupled to a harmonic bath: Single and multiple configuration treatments
This paper explores the usefulness of the timehyphen;dependent selfhyphen;consistent field (TDSCF) approximation for treating the dynamics of a reaction coordinate coupled to a bath of harmonic degrees of freedom. The reaction coordinate is a onehyphen;dimensional double well potential, typical of a hydrogen atom isomerization process. The standard (i.e., one configuration) TDSCF approximation is found to provide a very poor description of the effect of coupling to the bath on the isomerization rate. A multiconfiguration (MChyphen;TDSCF) treatment is thus developed and found to provide a much improved description.
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