Chemical Dynamics Simulations of the Hydroxyl Radical Reaction with Ethene

doi:10.1063/1674-0068/26/06/765-773

CORC > 化学研究所 > 中国科学院化学研究所

	Chemical Dynamics Simulations of the Hydroxyl Radical Reaction with Ethene
	Zhang, Jiaxu 1; Yang, Li 2; Troya, Diego 3
刊名	CHINESE JOURNAL OF CHEMICAL PHYSICS
	2013-12-01
卷号	26 期号:6 页码:765-773
关键词	Qct Srp Hamiltonian Msindo Hydroxyl Ethene
ISSN号	1674-0068
DOI	10.1063/1674-0068/26/06/765-773
英文摘要	We present a theoretical study of the reaction of the hydroxyl radical with ethene using electronic structure calculations and direct-dynamics simulations. High-accuracy electronic structure calculations at the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVDZ level have been carried out to characterize the representative regions of the potential energy surface of various reaction pathways, including OH-addition and H-abstraction. These ab initio calculations have been employed to derive an improved set of parameters for the MSINDO semiempirical Hamiltonian specific to the OH+C2H4 reaction. The specific-reaction-parameter Hamiltonian captures the ab initio data accurately, and has been used to perform direct quasiclassical trajectory simulations of the OH+C2H4 reaction at collision energies in the range of 2-10 kcal/mol. The calculated cross sections reveal that the OH-addition reaction dominates at all energies over H-abstraction. In addition, the excitation function of addition is reminiscent of a barrierless capture process, while that for abstraction corresponds to an activated one, and these trends can be connected to the transition-state energies of both reactions. We note that the development of an accurate semiempirical Hamiltonian for the OH+C2H4 reaction in this work required the inclusion of empirical dispersion corrections, which will be important in future applications for which long-range intermolecular attraction becomes significant.
语种	英语
出版者	CHINESE PHYSICAL SOC
WOS记录号	WOS:000330591600021
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/54927]
专题	中国科学院化学研究所
通讯作者	Zhang, Jiaxu
作者单位	1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Tech Inst Phys & Chem, Beijing 100190, Peoples R China 3.Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA
推荐引用方式 GB/T 7714	Zhang, Jiaxu,Yang, Li,Troya, Diego. Chemical Dynamics Simulations of the Hydroxyl Radical Reaction with Ethene[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2013,26(6):765-773.
APA	Zhang, Jiaxu,Yang, Li,&Troya, Diego.(2013).Chemical Dynamics Simulations of the Hydroxyl Radical Reaction with Ethene.CHINESE JOURNAL OF CHEMICAL PHYSICS,26(6),765-773.
MLA	Zhang, Jiaxu,et al."Chemical Dynamics Simulations of the Hydroxyl Radical Reaction with Ethene".CHINESE JOURNAL OF CHEMICAL PHYSICS 26.6(2013):765-773.