Effect of C-C-C bond bending vibration on the photodissociation of cyclobutane Conference Paper

abstract

• The effect of C{single bond}C{single bond}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{single bond}C bond, C{single bond}C{single bond}C bond bending plays an important role in determining the features of the potential energy surfaces for the intermediate species. 2007 Elsevier B.V. All rights reserved.

authors

• Allen, Roland

published proceedings

• APPLIED SURFACE SCIENCE

author list (cited authors)

• Dou, Y., Lei, Y., Wen, Z., Wang, Y., Lo, G. V., & Allen, R. E.

citation count

• 1

complete list of authors

• Dou, Yusheng||Lei, Yibo||Wen, Zhenyi||Wang, Yubin||Lo, Glenn V||Allen, Roland E

publication date

• May 2007

publisher

• Elsevier  Publisher

published in

• Applied Surface Science  Journal

keywords

• Cyclobutane
• Photodissociation
• Potential Energy Surface
• Semiclassical Dynamics Simulation
• Tetramethylene Diradical

Digital Object Identifier (DOI)

• 10.1016/j.apsusc.2007.01.040

start page

• 6400

end page

• 6403

volume

• 253

issue

• 15

URL

• http://dx.doi.org/10.1016/j.apsusc.2007.01.040