Use of theoretical methods to predict rate constants with experimental accuracy

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：zyh111111

【摘要】

：

　　Although some previous theoretical investigations of atmospheric reactions have produced rate constants in good agreement with experimental results,1,2 thes

【作者】

：

BoLong[1]JunweiLucasBao[2]DonaldG.Truhlar[2]

【机构】

：

College of Material Science and Engineering,Guizhou Minzu University,Guiyang,550025,China

【出处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年期

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

　　Although some previous theoretical investigations of atmospheric reactions have produced rate constants in good agreement with experimental results,1,2 these theoretical results may be unreliable for extrapolation into regimes where experimental data is not available.

其他文献

Poisson-Yvon-Born-Green equations with hydrophobicity induced density inhomogeneity

会议

Theoretical Study on Low Temperature Kinetics of Reaction Between Methanol and OH

　　Under the assumption that the system is in the low-pressure plateau region,the rate constants and branching ratios of hydrogen abstraction reaction of metha

会议

宁东次烟煤分子结构特征的实验及量子化学研究

　　从分子水平上揭示煤的结构特征是实现煤高效清洁利用的基础，是发展煤化学理论和开发煤定向转化技术急需解决的关键学科问题。目前通过各种分析手段得到部分结构参数假想推

会议

次烟煤分子结构特征实验转化技术学科问题物理结构微观结构微观反应

Model construction of the macromolecular structure of Ningdong Coal

　　Deeper understanding of the molecular structure is one of the key to realize the clean utilization of coal.Hence,the research of coal structure is the core

会议

Role of water clusters in the reaction of the simplest Criegee intermediate CH2OO with water vapour

　　A comprehensive theoretical study on the role of water clusters((H2O)n,n=3-5)in the reaction of CH2OO with water vapour is done at the CCSD(T)//M06-2X/6-311

会议

Methyl substituents tuning the bimolecular Criegee intermediates reactions

　　The reactions of sixteen reaction systems of four hydroxyl-substituted alkylperoxy(HORO2)radicals with four Criegee intermediate(SCI)have been investigated.

会议

Kinetic study on the defluorination mechanisms of the reaction between SF5CF3 and CH3 radicals

　　Trifluoromethyl sulfur pentafluoride(SF5CF3)has relatively high global warming potentials(GWP)than that of CO2 and almost any other molecule [1,2].Even more

会议

CO2和H2O在钙长石表面吸附的理论研究

会议

CO2钙长石表面吸附

Criegee中间体RCHOO(R=H,CH3)与NO2反应机理与大气中HNO3的形成

　　采用CCSD(T)/aug-cc-pVTZ//M06-2X/cc-pVDZ 方法研究了RCHOO(R=H,CH3)+NO2 反应的微观机理.结果表明,标题反应包括加成-分解、氧化-氢转移和直接抽氢三类反应通道,其中加

会议

Criegee中间体反应机理氢转移分解反应表观活化能氧化微观机理方法研究

A chemical mechanism for low to intermediate oxidation of ethylcyclohexane:A theoretical and detaile

　　There is a continued interest in developing a better understanding of the oxidation of the cycloalkanes and alkylcyclohexanes because of their high concentr

会议

Use of theoretical methods to predict rate constants with experimental accuracy

与本文相关的学术论文