Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5364706 | Applied Surface Science | 2007 | 4 Pages |
Abstract
The effect of CCC 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 CC bond, CCC bond bending plays an important role in determining the features of the potential energy surfaces for the intermediate species.
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yusheng Dou, Yibo Lei, Zhenyi Wen, Yubin Wang, Glenn V. Lo, Roland E. Allen,