Semiclassical dynamic simulation of photon induced ring-opening of cyclohexadiene to hexatriene

doi:10.1016/j.cplett.2009.07.048

	Semiclassical dynamic simulation of photon induced ring-opening of cyclohexadiene to hexatriene
	Li, Anyang 1; Yuan, Shuai 1; Dou, Yusheng 1,2; Wang, Yubin 3; Wen, Zhenyi 1,3
刊名	CHEMICAL PHYSICS LETTERS
	2009-08-17
卷号	478 页码:28-32
ISSN号	0009-2614
DOI	10.1016/j.cplett.2009.07.048
英文摘要	A dynamical picture and the detailed changes in the structure for the ring opening reaction of cyclohexadiene (CHD) to form hexatriene (HT) are studied by a semiclassical electron radiation-ion dynamics (SERID) simulation. Following the simulated trajectory, the potential energy curves (PECs) of three lowest singlet states (S(0), S(1) and S(2)) have been calculated at the CASSCF/MRPT2 level with 6-31G* basis sets. Two non-adiabatic state-to-state transitions are found at 112 fs and 129 fs, which confirms the mechanism suggested in the Ref. [M. Garavelli, C. S. Page, P. Celani, M. Olivucci, W. E. Schmid, S. A. Trushin, W. Fuss, J. Phys. Chem. A 105 (2001) 4458]. (C) 2009 Elsevier B. V. All rights reserved.
资助项目	National Natural Science Foundation of China[20773168] ; Project of Science Technology Foundation of Chongqing Education Committee[KJ070506] ; Research Fund of Chongqing University of Posts and Telecommunications[A2006-81] ; Research Fund of Chongqing University of Posts and Telecommunications[A2008-36]
WOS关键词	POTENTIAL-ENERGY SURFACES ; PHOTOCHEMICAL INTERCONVERSION ; ULTRAFAST DIFFRACTION ; FIELD-IONIZATION ; 1,3-CYCLOHEXADIENE ; SPECTROSCOPY ; MECHANISM ; STATE ; CI
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000268767500005
资助机构	National Natural Science Foundation of China ; Project of Science Technology Foundation of Chongqing Education Committee ; Research Fund of Chongqing University of Posts and Telecommunications
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/30147]
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.Chongqing Univ Post & Telecommun, Inst Computat Chem, Chongqing 400065, Peoples R China 2.Nicholls State Univ, Dept Phys Sci, Thibodaux, LA 70310 USA 3.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China
推荐引用方式 GB/T 7714	Li, Anyang,Yuan, Shuai,Dou, Yusheng,et al. Semiclassical dynamic simulation of photon induced ring-opening of cyclohexadiene to hexatriene[J]. CHEMICAL PHYSICS LETTERS,2009,478:28-32.
APA	Li, Anyang,Yuan, Shuai,Dou, Yusheng,Wang, Yubin,&Wen, Zhenyi.(2009).Semiclassical dynamic simulation of photon induced ring-opening of cyclohexadiene to hexatriene.CHEMICAL PHYSICS LETTERS,478,28-32.
MLA	Li, Anyang,et al."Semiclassical dynamic simulation of photon induced ring-opening of cyclohexadiene to hexatriene".CHEMICAL PHYSICS LETTERS 478(2009):28-32.