Theoretical study of OH addition to α-pinene and β-pinene

被引：20

作者：

Fan, JW ^{[1
]}

Zhao, J ^{[1
]}

Zhang, RY ^{[1
]}

机构：

[1] Texas A&M Univ, Dept Atmospher Sci, College Stn, TX 77843 USA

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 411卷 / 1-3期

基金：

美国国家航空航天局;

关键词：

D O I：

10.1016/j.cplett.2005.05.122

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Quantum chemical calculations have been employed to determine the structures and energetics of the radicals arising from the OH addition to alpha-pinene and beta-pinene. The rate constants of OH addition to alpha-pinene and beta-pinene are calculated using the canonical variational transition state theory (CVTST). At the B3LYP/6-31G(d,p) level of theory, the high-pressure limit rate constants at 300 K are 5.1 x 10(-11) cm(3) molecule(-1) s(-1) for alpha-pinene and 6.1 x 10(-11) cm(3) molecule(-1) s(-1) for beta-pinene, consistent with experimental studies. These results provide the isomer-specific rate constants and branching ratios for OH addition to alpha-pinene and beta-pinene. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：1 / 7

页数：7

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