Abstract
The effect of C C C bond bending on the photodissociation of cyclobutane to form two ethylene molecules was investigated by performing semiclassical electron-radiation-ion dynamics simulations and also by examining the potential energy surfaces of the electronic ground state and lowest excited states. These potential energy surfaces, calculated at the CASSCF/MRPT2 level with 6-31G* basis sets along a reaction path determined by the semiclassical dynamics simulations, show well-defined energy minima and maxima in the intermediate state region. It is found that in addition to rotation of the molecule around the central C C bond, C C C bond bending plays an important role in determining the features of the potential energy surfaces for the intermediate species.
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