Photoisomerization of polyenes; reaction coordinate and trajectory in triplet mechanism

摘要

Dynamical aspects of the triplet mechanism forcisndash;transphotoisomerization processes of polyenes have been investigated. Reaction coordinates for isomerization are determined for the ground and triplet states of several polyenes in order to understand how various vibrational modes mutually interact during the course of reaction. We have carried out trajectory calculations on the triplet state potential surface of butadiene and found a trajectory that exhibits a dynamical simultaneous isomerization around two double bonds.