| Chemical mechanism and kinetics study on the ocimene ozonolysis reaction in atmosphere | |
| Department | 固体润滑国家重点实验室 |
| Sun XM(孙孝敏); Bai J(白静); Zhao YY(赵宇阳); Zhang CX(张晨曦); Hu JT(胡敬田) | |
| 2011 | |
| Source Publication | Atmospheric Environment
 |
| ISSN | 1352-2310 |
| Volume | 45Pages:6197-6203 |
| Abstract | 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. |
| Keyword | Ozonolysis Reaction Of Ocimene Soa Formation Mechanism Chemical Mechanism And Kinetics Study Rate Constant Atmospheric Lifetime |
| Subject Area | 材料科学与物理化学 |
| Funding Organization | 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) |
| Indexed By | SCI |
| Language | 英语 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.licp.cn/handle/362003/3270 |
| Collection | 固体润滑国家重点实验室（LSL） |
| Corresponding Author | Sun XM(孙孝敏); Hu JT(胡敬田) |
| Recommended Citation 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. |
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| File Name/Size | DocType | Version | Access | License | ||
| 20116197-6203.PDF（341KB） | 开放获取 | License | View Application Full Text | |||
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