中国科学院化学研究所机构知识库
Advanced  
ICCAS OpenIR  > 分子反应动力学实验室  > 期刊论文
题名: Theoretical Study on Mechanism and Kinetics of Reaction of O(P-3) with Propane
作者: Jing, Fu-qiang1, 2; Cao, Jian-wei2; Liu, Xiao-jun1; Hu, Yu-feng1; Ma, Hai-tao2; Bian, Wen-sheng2, 3
关键词: Reaction mechanism ; Thermal rate constant ; Variational transition state theory ; Isotope effect
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2016-08-01
卷: 29, 期:4, 页:430-436
收录类别: SCI
英文摘要: The reaction of C3H8+O(P-3)-> C3H7+OH is investigated using ab initio calculation and dynamical methods. Electronic structure calculations for all stationary points are obtained using a dual-level strategy. The geometry optimization is performed using the unrestricted second-order Moller-Plesset perturbation method and the single-point energy is computed using the coupled-cluster singles and doubles augmented by a perturbative treatment of triple excitations method. Results indicate that the main reaction channel is C3H8+O(P-3)-> i-C3H7+OH. Based upon the ab initio data, thermal rate constants are calculated using the variational transition state theory method with the temperature ranging from 298 K to 1000 K. These calculated rate constants are in better agreement with experiments than those reported in previous theoretical studies, and the branching ratios of the reaction are also calculated in the present work. Furthermore, the isotope effects of the title reaction are calculated and discussed. The present work reveals the reaction mechanism of hydrogen abstraction from propane involving reaction channel competitions is helpful for the understanding of propane combustion.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35271
Appears in Collections:分子反应动力学实验室_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Beijing Jiaotong Univ, Key Lab Luminescence & Opt Informat, Minist Educ, Beijing 100044, Peoples R China
2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Service
Recommend this item
Sava as my favorate item
Show this item's statistics
Export Endnote File
Google Scholar
Similar articles in Google Scholar
[Jing, Fu-qiang]'s Articles
[Cao, Jian-wei]'s Articles
[Liu, Xiao-jun]'s Articles
CSDL cross search
Similar articles in CSDL Cross Search
[Jing, Fu-qiang]‘s Articles
[Cao, Jian-wei]‘s Articles
[Liu, Xiao-jun]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
Add to CiteULike Add to Connotea Add to Del.icio.us Add to Digg Add to Reddit
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Copyright © 2007-2017  中国科学院化学研究所 - Feedback
Powered by CSpace