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题名: Potential energy surface intersections in the C(D-1)H-2 reactive system
作者: Liu, Xiaojun;  Bian, Wensheng;  Zhao, Xian;  Tao, Xutang
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2006-08-21
DOI: 10.1063/1.2263769
卷: 125, 期:7
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: Potential energy surface (PES) intersection seams of two or more electronic states from the 1 (1)A('), 2 (1)A('), 3 (1)A('), 1 (1)A("), and 2 (1)A(") states in the C(D-1)H-2 reactive system are investigated using the internally contracted multireference configuration interaction method and the aug-cc-pVQZ basis set. Intersection seams with energies less than 20 kcal/mol relative to the C(D-1)+H-2 asymptote are searched systematically, and finally several seam lines (at the linear H-C-H, linear C-H-H, and C-2v, geometries, respectively) and a seam surface (at C-s geometries) are discovered and determined. The minimum energy crossing points on these seams are reported and the influences of the PES intersections, in particular, conical intersections, on the CH2 spectroscopy and the C(D-1)+H-2 reaction dynamics are discussed. In addition, geometries and energies of the 1 (1)A(2) and 1 B-1(2) states of methylene biradical CH2 are reported in detail for the first time. (c) 2006 American Institute of Physics.
关键词[WOS]: CONFIGURATION-INTERACTION CALCULATIONS ;  QUANTUM WAVE-PACKET ;  CONICAL INTERSECTIONS ;  SINGLET METHYLENE ;  SIMULTANEOUS-OPTIMIZATION ;  INSERTION REACTION ;  NONCROSSING RULE ;  STATES ;  DYNAMICS ;  CH2
语种: 英语
WOS记录号: WOS:000239914800023
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140338
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
2.Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Peoples R China

Recommended Citation:
Liu, Xiaojun,Bian, Wensheng,Zhao, Xian,et al. Potential energy surface intersections in the C(D-1)H-2 reactive system[J]. JOURNAL OF CHEMICAL PHYSICS,2006,125(7).
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