Effect of C C C bond bending vibration on the photodissociation of cyclobutane

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 state...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	Applied surface science 2007-05, Vol.253 (15), p.6400-6403
Hauptverfasser:	Dou, Yusheng, Lei, Yibo, Wen, Zhenyi, Wang, Yubin, Lo, Glenn V., Allen, Roland E.
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Biological and medical sciences Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Conformational dynamics in molecular biology Cyclobutane Diffuse spectra predissociation, photodissociation Dynamics and conformational changes Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Fundamental and applied biological sciences. Psychology Molecular biophysics Molecular dynamics and other numerical methods Molecular properties and interactions with photons Photodissociation Photon interactions with molecules Physics Potential energy surface Semiclassical dynamics simulation Tetramethylene diradical
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Beschreibung
Zusammenfassung:	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.
ISSN:	0169-4332 1873-5584
DOI:	10.1016/j.apsusc.2007.01.040