Quantum reaction dynamics of the C(D-1) + H-2(D-2) -> CH(D) plus H(D) on a new potential energy surface

doi:10.1063/1.4811844

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	Quantum reaction dynamics of the C(D-1) + H-2(D-2) -> CH(D) plus H(D) on a new potential energy surface
	Sun, Zhaopeng 1; Zhang, Chunfang 2; Lin, Shiying 1; Zheng, Yujun 1; Meng, Qingtian 3; Bian, Wensheng 2
刊名	JOURNAL OF CHEMICAL PHYSICS
	2013-07-07
卷号	139 期号:1
ISSN号	0021-9606
DOI	10.1063/1.4811844
英文摘要	The gas-phase reaction dynamics for the C(D-1) + H-2(D-2) -> CH(D) + H(D) is investigated on a new ab initio potential energy surface (PES). The initial state-specified integral cross section and rate constant are obtained using the Chebyshev real wave packet method; the low-lying vibrational energy levels are also calculated on this new PES using Lanczos algorithm. The vibrational energy levels agree well with the experimental data and are superior to Bussery-Honvault-Honvault-Launay [B. Bussery-Honvault, P. Honvault, and J.-M. Launay, J. Chem. Phys. 115, 10701 (2001)] surfaces' results. The reaction probabilities display oscillatory structure due to the numerous long-lived resonances supported by the deep potential well. The rate constants show nearly temperature independence at the range of 100 K-350 K. (C) 2013 AIP Publishing LLC.
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000321716400018
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/47057]
专题	中国科学院化学研究所
通讯作者	Sun, Zhaopeng
作者单位	1.Shandong Univ, Sch Phys, Jinan 250100, Peoples R China 2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China 3.Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China
推荐引用方式 GB/T 7714	Sun, Zhaopeng,Zhang, Chunfang,Lin, Shiying,et al. Quantum reaction dynamics of the C(D-1) + H-2(D-2) -> CH(D) plus H(D) on a new potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2013,139(1).
APA	Sun, Zhaopeng,Zhang, Chunfang,Lin, Shiying,Zheng, Yujun,Meng, Qingtian,&Bian, Wensheng.(2013).Quantum reaction dynamics of the C(D-1) + H-2(D-2) -> CH(D) plus H(D) on a new potential energy surface.JOURNAL OF CHEMICAL PHYSICS,139(1).
MLA	Sun, Zhaopeng,et al."Quantum reaction dynamics of the C(D-1) + H-2(D-2) -> CH(D) plus H(D) on a new potential energy surface".JOURNAL OF CHEMICAL PHYSICS 139.1(2013).