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题名: An ab initio quasi-diabatic potential energy matrix for OH((2)Sigma) + H-2
作者: Collins, Michael A.1;  Godsi, Oded1;  Liu, Shu2, 3;  Zhang, Dong H.2, 3
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2011-12-21
DOI: 10.1063/1.3664759
卷: 135, 期:23
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: A diabatic potential energy matrix for three electronic states of OH3 has been constructed by interpolation of multi-reference configuration interaction electronic structure data. The reactive, exchange and non-reactive quenching dynamics are investigated using surface hopping classical trajectories. Classical trajectory simulations show good agreement with cross molecular beam data for the OH((2)Sigma) + D-2 -> HOD + D reaction. (C) 2011 American Institute of Physics. [doi:10.1063/1.3664759]
关键词[WOS]: OH(A (2)SIGMA(+)) ;  MOLECULAR-HYDROGEN ;  CHEMICAL-REACTION ;  QUANTUM DYNAMICS ;  SURFACES ;  RADICALS ;  PREDISSOCIATION ;  INTERPOLATION ;  INTERSECTION ;  SPECTROSCOPY
语种: 英语
WOS记录号: WOS:000298539900019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142279
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.Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Ctr Theoret Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Collins, Michael A.,Godsi, Oded,Liu, Shu,et al. An ab initio quasi-diabatic potential energy matrix for OH((2)Sigma) + H-2[J]. JOURNAL OF CHEMICAL PHYSICS,2011,135(23).
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