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

	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
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.
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
关键词[WOS]	potential-energy surface ; cd/ch branching ratio ; real wave-packets ; scattering calculations ; h-2 ; absorption ; system ; atoms ; spectroscopy ; evolution
收录类别	SCI
语种	英语
WOS记录号	WOS:000321716400018
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/137991]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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).