Chemical mechanism and kinetics study on the ocimene ozonolysis reaction in atmosphere

CORC > 兰州化学物理研究所 > 中国科学院兰州化学物理研究所 > 固体润滑国家重点实验室

	Chemical mechanism and kinetics study on the ocimene ozonolysis reaction in atmosphere
	Sun XM(孙孝敏) ; Bai J(白静) ; Zhao YY(赵宇阳) ; Zhang CX(张晨曦) ; Hu JT(胡敬田)
刊名	Atmospheric Environment
	2011
卷号	45 页码:6197-6203
关键词	Ozonolysis reaction of ocimene SOA formation mechanism Chemical mechanism and kinetics study Rate constant Atmospheric lifetime
ISSN号	1352-2310
通讯作者	胡敬田 ; 孙孝敏
中文摘要	The ocimene ozonolysis reaction is one of the most important processes for the formation of secondary organic aerosol (SOA). In this paper, molecular orbital theory has been performed for the reaction of ocimene with O3, and the detailed reaction mechanisms of active intermediates with H2O or NO are also presented. The geometry parameters and vibrational frequencies of the stationary points are calculated at the MPWB1K level with the 6-31G(d,p) basis set. Single-point energy calcu- lations are carried out at the MPWB1K/6-311þG(3df,2p) level. On the basis of the quantum chemical information, the RiceeRamspergereKasseleMarcus (RRKM) theory and the canonical variational transition state theory (CVT) with small-curvature tunneling effect (SCT) are used to calculate the rate constants over the temperature range of 200e800 K. The arrhenius formulas of rate constants with the temperature are ﬁtted, which can provide helpful information for the model simulation study. The atmospheric lifetimes of the reaction species are estimated according to the rate constants.
学科主题	材料科学与物理化学
收录类别	SCI
资助信息	National Natural Science Foundation of China (NO.20903062;NO.20873074;NO.20737001);Natural Science Foundation of Shandong Province (NO.Q2008B07);Independent Innovation Foundation of Shandong University (NO.2010TS064);Open Project from State Key Laboratory of Environmental Chemistry and Ecotoxicology,Research Center for Eco-Environmental Sciences,Chinese Academy of Sciences (NO.KF2009-10)
语种	英语
WOS记录号	WOS:000295757400012
公开日期	2013-07-12
内容类型	期刊论文
源URL	[http://210.77.64.217/handle/362003/3270]
专题	兰州化学物理研究所_固体润滑国家重点实验室
推荐引用方式 GB/T 7714	Sun XM,Bai J,Zhao YY,et al. Chemical mechanism and kinetics study on the ocimene ozonolysis reaction in atmosphere[J]. Atmospheric Environment,2011,45:6197-6203.
APA	孙孝敏,白静,赵宇阳,张晨曦,&胡敬田.(2011).Chemical mechanism and kinetics study on the ocimene ozonolysis reaction in atmosphere.Atmospheric Environment,45,6197-6203.
MLA	孙孝敏,et al."Chemical mechanism and kinetics study on the ocimene ozonolysis reaction in atmosphere".Atmospheric Environment 45(2011):6197-6203.