Involvement of excited triplet state in the photodissociation of cyclobutane

doi:10.1002/qua.21548

	Involvement of excited triplet state in the photodissociation of cyclobutane
	Lei, Yibo 1,2; Suo, Bingbing 2; Li, Anyang 1; Dou, Yusheng 3; Wang, Yubin 2; Wen, Zhenyi 1,2
刊名	INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
	2008-03-15
卷号	108 页码:788-796
关键词	simulation potential energy curves triplet intermediate MRCISD
ISSN号	0020-7608
DOI	10.1002/qua.21548
英文摘要	The potential energy curves (PECs) of the ground state and the low-lying excited states for the photodissociation. of cyclobutane have been calculated at the multi-reference configuration interaction with singlet and doublet excitation (MRCISD) and the multi-reference second order perturbation theory (MRPT2). Firstly, the PECs are constructed following a reaction path determined by semiclassical dynamics simulation, which suggests that the lowest triplet state of tetramethylene is involved in the photodissociation of cyclobutane. Then, the adiabatic PECs are calculated for the breaking processes of C1-C3 and C2-C4 bond respectively. The singlet-triplet PECs' intersections have been found in the two breaking C-C bond processes. During the breaking process of the second C2-C4 bond, a local minimum has been found on the PEC of the lowest triplet state, which gives us some insight to reinterpret the experimental observed diradical intermediate as being trapped in its triplet state. (c) 2007 Wiley Periodicals, Inc.
WOS关键词	THERMAL-DECOMPOSITION ; CHEMICAL-REACTIONS ; TRANSITION-STATE ; TETRAMETHYLENE ; TRIMETHYLENE ; DYNAMICS ; MECHANISMS ; ROTATION ; MRCI ; CI
WOS研究方向	Chemistry ; Mathematics ; Physics
语种	英语
出版者	JOHN WILEY & SONS INC
WOS记录号	WOS:000252612900015
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/28272]
专题	中国科学院近代物理研究所
通讯作者	Wen, Zhenyi
作者单位	1.Chongqing Univ Posts & Telecommun, Bioinformat Inst, Chongqing 400065, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 3.Nicholls State Univ, Dept Phys Sci, Thibodaux, LA 70310 USA
推荐引用方式 GB/T 7714	Lei, Yibo,Suo, Bingbing,Li, Anyang,et al. Involvement of excited triplet state in the photodissociation of cyclobutane[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2008,108:788-796.
APA	Lei, Yibo,Suo, Bingbing,Li, Anyang,Dou, Yusheng,Wang, Yubin,&Wen, Zhenyi.(2008).Involvement of excited triplet state in the photodissociation of cyclobutane.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,108,788-796.
MLA	Lei, Yibo,et al."Involvement of excited triplet state in the photodissociation of cyclobutane".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 108(2008):788-796.