Theoretical study of the conformers of n-butyl nitrite and their dissociation pathways leading to OH formation

	Theoretical study of the conformers of n-butyl nitrite and their dissociation pathways leading to OH formation
	Cheng, Shi-Bo 1,2; Zhou, Can-Hua 1,2; Yin, Hong-Ming 1; Han, Ke-Li 1
刊名	chemical physics letters
	2009-10-19
卷号	481 期号:1-3 页码:39-45
通讯作者	尹鸿鸣
产权排序	1;1
英文摘要	the detailed theoretical investigation on the dissociation of n-butyl nitrite leading to oh has been performed using the g3b3 method in both the s(0) and t(1) states. the calculations reveal that there exist three main dissociative mechanisms, which are alpha-h, beta-h and delta-h transfer mechanisms, respectively. additionally, some complexes have been located in the potential energy surfaces. moreover, we also reexamine the optimized geometries of the conformers of n-butyl nitrite. compared with the computational results by mclaughlin et al. [spectrochim. acta, part a 67 (2007) 178], some new conformers are optimized in the present work. (c) 2009 elsevier b.v. all rights reserved.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
关键词[WOS]	jet-cooled methyl ; photodissociation dynamics ; state distributions ; energy-distribution ; s-2 state ; alkyl nitrites ; molecular-beam ; near-uv ; ch3ono ; fragment
收录类别	SCI
原文出处	false
语种	英语
WOS记录号	WOS:000270902900010
公开日期	2010-11-30
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/101861]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Cheng, Shi-Bo,Zhou, Can-Hua,Yin, Hong-Ming,et al. Theoretical study of the conformers of n-butyl nitrite and their dissociation pathways leading to OH formation[J]. chemical physics letters,2009,481(1-3):39-45.
APA	Cheng, Shi-Bo,Zhou, Can-Hua,Yin, Hong-Ming,&Han, Ke-Li.(2009).Theoretical study of the conformers of n-butyl nitrite and their dissociation pathways leading to OH formation.chemical physics letters,481(1-3),39-45.
MLA	Cheng, Shi-Bo,et al."Theoretical study of the conformers of n-butyl nitrite and their dissociation pathways leading to OH formation".chemical physics letters 481.1-3(2009):39-45.