期刊
ATMOSPHERIC ENVIRONMENT
卷 38, 期 14, 页码 2177-2185出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.atmosenv.2004.01.019
关键词
ion-molecule rate constants; volatile organic compounds; ambient air measurements; tropospheric chemistry; theoretical
We report proton transfer reaction rate constants between the hydronium. ion (H3O+) and selected atmospherically important volatile organic compounds (VOCs). The quantum chemical method was used to determine the structures of the organic species employing the density function theory-B3LYP. The ion-molecule reaction rates were determined using the average-dipole-orientation theory, along with the permanent dipole moment and polarizability of the organic species predicted from the quantum chemical calculations. The theoretical results are compared to available literature data of the permanent dipole moment, polarizability, and ion-molecule reaction rate. The newly calculated proton transfer rate constants facilitate the use of the proton transfer reaction mass spectrometry (PTR-MS) technique in applications of laboratory investigation of photochemical hydrocarbon oxidation reactions and field measurements of the abundance of VOCs. (C) 2004 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据