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

doi:10.1016/j.apsusc.2007.01.040

	Effect of C-C-C bond bending vibration on the photodissociation of cyclobutane
	Dou, Yusheng ; Lei, Yibo ; Wen, Zhenyi ; Wang, Yubin ; Lo, Glenn V.; Allen, Roland E.
刊名	APPLIED SURFACE SCIENCE
	2007-05-30
卷号	253 页码:6400-6403
关键词	photodissociation cyclobutane potential energy surface tetramethylene diradical semiclassical dynamics simulation
ISSN号	0169-4332
DOI	10.1016/j.apsusc.2007.01.040
英文摘要	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. (C) 2007 Elsevier B.V. All rights reserved.
WOS关键词	THERMAL-DECOMPOSITION ; TETRAMETHYLENE ; DYNAMICS ; STEREOCHEMISTRY ; FEMTOSECOND ; ROTATION
WOS研究方向	Chemistry ; Materials Science ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000247220700026
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/27118]
专题	中国科学院近代物理研究所
通讯作者	Dou, Yusheng
作者单位	1.Nicholls State Univ, Dept Phys Sci, Thibodaux, LA 70310 USA 2.Chongqing Univ Post & Telecommun, Bio Informat Inst, Chongqing 400065, Peoples R China 3.Northwest Univ, Inst Modern Phys, Xian 710069, Peoples R China 4.Texas A&M Univ, Dept Phys, College Stn, TX 77843 USA
推荐引用方式 GB/T 7714	Dou, Yusheng,Lei, Yibo,Wen, Zhenyi,et al. Effect of C-C-C bond bending vibration on the photodissociation of cyclobutane[J]. APPLIED SURFACE SCIENCE,2007,253:6400-6403.
APA	Dou, Yusheng,Lei, Yibo,Wen, Zhenyi,Wang, Yubin,Lo, Glenn V.,&Allen, Roland E..(2007).Effect of C-C-C bond bending vibration on the photodissociation of cyclobutane.APPLIED SURFACE SCIENCE,253,6400-6403.
MLA	Dou, Yusheng,et al."Effect of C-C-C bond bending vibration on the photodissociation of cyclobutane".APPLIED SURFACE SCIENCE 253(2007):6400-6403.