Abstract

The characteristic feature of the dynamic properties of electron density distribution is studied in the cyclopropenyl cation C 3H 3 + and in the system involving the radical abstraction reaction CH 3 + H 2 → CH 4 + H. First, the dynamic electron current induced by the in-plane vibrational motions of C 3H 3 + accumulates inside the ring and “permeates” through the CC bond region. Secondly, the dynamic spin current induced by the progress of the chemical reaction correlates with the dynamic spin current associated with the specific vibrational motion perpendicular to the reaction coordinate. The isotopic effect is also examined.

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