Dynamics of proton collisions with acetylene, ethylene and ethane at 30 eV

doi:10.1016/j.chemphys.2012.10.007

	Dynamics of proton collisions with acetylene, ethylene and ethane at 30 eV
	Gao, Cong-Zhang 1,2; Wang, Jing 1,2; Zhang, Feng-Shou 1,2,3
刊名	CHEMICAL PHYSICS
	2013-01-02
卷号	410 页码:9-18
关键词	Time-dependent local density approximation Molecular dynamics Electron capture Reactive channel Ionization cross section
ISSN号	0301-0104
DOI	10.1016/j.chemphys.2012.10.007
英文摘要	The collision processes, H+ + C2Hm (m = 2,4, 6), are studied at 30 eV by using time-dependent density functional theory combined with molecular dynamics approach. The reaction channel, electronic density evolution, scattering pattern, total ionization cross sections are presented based on three projectile incident orientations. We find that the primary mechanism of target ionization at 30 eV is electron capture, and the bond dilution effect is prevalent in present collisions. The structure of the scattering angle is different in distinct orientations, which is investigated by means of the force which proton is subjected to. The rainbow angle is in reasonable agreement with experimental and other theoretical results. Calculated ionization cross sections increase with increasing C-C bond length except for the orientation parallel to the C-C bond, and the reason is explained by the C-C bond effect. (C) 2012 Elsevier B. V. All rights reserved.
资助项目	National Basic Research Program of China[2010CB832903]
WOS关键词	ELECTRON-NUCLEAR DYNAMICS ; DENSITY-FUNCTIONAL THEORY ; CHARGE-TRANSFER ; METAL-CLUSTERS ; VIBRATIONAL-EXCITATION ; IONIZATION ; SCATTERING ; ENERGY ; MOLECULES ; SYSTEMS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000313580500002
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/57155]
专题	中国科学院近代物理研究所
通讯作者	Zhang, Feng-Shou
作者单位	1.Beijing Normal Univ, Coll Nucl Sci & Technol, Minist Educ, Key Lab Beam Technol & Mat Modificat, Beijing 100875, Peoples R China 2.Beijing Radiat Ctr, Beijing 100875, Peoples R China 3.Natl Lab Heavy Ion Accelerator Lanzhou, Ctr Theoret Nucl Phys, Lanzhou 730000, Peoples R China
推荐引用方式 GB/T 7714	Gao, Cong-Zhang,Wang, Jing,Zhang, Feng-Shou. Dynamics of proton collisions with acetylene, ethylene and ethane at 30 eV[J]. CHEMICAL PHYSICS,2013,410:9-18.
APA	Gao, Cong-Zhang,Wang, Jing,&Zhang, Feng-Shou.(2013).Dynamics of proton collisions with acetylene, ethylene and ethane at 30 eV.CHEMICAL PHYSICS,410,9-18.
MLA	Gao, Cong-Zhang,et al."Dynamics of proton collisions with acetylene, ethylene and ethane at 30 eV".CHEMICAL PHYSICS 410(2013):9-18.