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	The s-1 states of o-, m-, and p-benzyne studied using multiconfiguration second-order perturbation theory
	Li, Hua; Yu, Shu-Yuan; Huang, Ming-Bao; Wang, Zhi-Xiang
刊名	Chemical physics letters
	2007-12-14
卷号	450期号:1-3页码:12-18
ISSN号	0009-2614
DOI	10.1016/j.cplett.2007.10.095
通讯作者	Huang, ming-bao(mbhuang1@gucas.ac.en)
英文摘要	Electronic states of o-, m-, and p-benzyne have been studied based on the caspt2 (multiconfiguration second-order perturbation theory) geometry optimization calculations. the results for the s-0, t-1, and anionic states of the three benzynes are in good agreement with experiment. based on adiabatic excitation energy (t-0) calculations, the s-1, states of o-, m-, and p-benzyne are determined to be 1 b-1(1), 1 b-1(1), and 1 b-1(1g), with the t-0 values of 3.46, 2.97, and 2.70 ev, respectively. for each benzyne the s-1 and t-1 states have different space-symmetries. (c) 2007 published by elsevier b.v.
WOS关键词	SINGLET-TRIPLET SPLITTINGS ; MOLECULAR WAVE-FUNCTIONS ; ANO BASIS-SETS ; NEGATIVE-IONS ; META-BENZYNE ; ROW ATOMS ; AB-INITIO ; THERMOCHEMISTRY ; 3(2)A'(2(2)B(2)) ; 1(2)A(2)
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000252100600003
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2380190
专题	中国科学院大学
通讯作者	Huang, Ming-Bao
作者单位	Chinese Acad Sci, Grad Univ, Coll Chem & Chem Engn, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Li, Hua,Yu, Shu-Yuan,Huang, Ming-Bao,et al. The s-1 states of o-, m-, and p-benzyne studied using multiconfiguration second-order perturbation theory[J]. Chemical physics letters,2007,450(1-3):12-18.
APA	Li, Hua,Yu, Shu-Yuan,Huang, Ming-Bao,&Wang, Zhi-Xiang.(2007).The s-1 states of o-, m-, and p-benzyne studied using multiconfiguration second-order perturbation theory.Chemical physics letters,450(1-3),12-18.
MLA	Li, Hua,et al."The s-1 states of o-, m-, and p-benzyne studied using multiconfiguration second-order perturbation theory".Chemical physics letters 450.1-3(2007):12-18.

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