Theoretical study on the structures and dissociation processes of hexatomic sulphur

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	Theoretical study on the structures and dissociation processes of hexatomic sulphur
	Tian, CJ ; Wang, ZG(王志刚） ; Pan, SF ; Zhao, WY ; Guo, QQ ; Jin, MX
刊名	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
	2009
卷号	906 期号:40546 页码:5
关键词	Rule of bond breaking in unimolecular reaction S(6) Dissociation channel B3PW91
ISSN号	0166-1280
通讯作者	Wang, ZG (reprint author), Jilin Univ, Inst Atom & Mol Phys, Changchun 130012, Peoples R China
英文摘要	Using B3PW91/6-31+G(3d) method based on the density functional theory (DFT) we have investigated the potential energy hypersurface (PES) of hexasulphur (S(6)). Eight stable isomeric structures are located and connected by eight transition states on the PES. Compared with previous theoretical results, the results of our method are in better agreement with the experimental ones. Especially, we have also studied two possible dissociation channels Of S(6) based on the rule of bond breaking in unimolecular reaction [R.G. Pearson, Symmetry Rules for Chemical Reaction, Orbital Topology and Elementary Processes, A Wiley-Interscience Publication, 1976]. One is from the chair-shaped structure to 2S(3) through a transition state and the other is that the prism-shaped isomer dissociate to 3S(2) directly. (C) 2009 Elsevier B.V. All rights reserved.
学科主题	Chemistry
收录类别	SCI
语种	英语
WOS记录号	WOS:000267501300001
公开日期	2012-04-11
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/7093]
专题	上海应用物理研究所_中科院上海应用物理研究所2004-2010年
推荐引用方式 GB/T 7714	Tian, CJ,Wang, ZG,Pan, SF,et al. Theoretical study on the structures and dissociation processes of hexatomic sulphur[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2009,906(40546):5.
APA	Tian, CJ,Wang, ZG,Pan, SF,Zhao, WY,Guo, QQ,&Jin, MX.(2009).Theoretical study on the structures and dissociation processes of hexatomic sulphur.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,906(40546),5.
MLA	Tian, CJ,et al."Theoretical study on the structures and dissociation processes of hexatomic sulphur".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 906.40546(2009):5.