Volume 2, Issue 3
Theoretical Investigation of Mechanism for the Gas-Phase Reaction of OH Radical and Ethane

Xiao-Ping Hu, Bing-Xing Wang, Ying Gao & Bing Yang

J. At. Mol. Sci., 2 (2011), pp. 225-233.

Published online: 2011-02

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  • Abstract

Reaction mechanism of OH radical and ethane has been investigated by using ab initio (MP2) and hybrid DFT (B3LYP and BH&HLYP) methods with 6-311++G(d,p) basis set. The MP2 method can provide more reasonable geometrical structures than the B3LYP and BH&HLYP DFT functionals. The methodology does not significantly alter vibrational frequencies. Compared with previous reports, at MP2 level, large basis set is necessary to predict the barrier heights and reaction energies. Spin-projected MP2 energies with 6-311++G(d,p) basis set were adopted to construct the potential energy surface. Hydrogen abstraction channel exhibits most exothermicity and lowest barrier height. This channel is predominant thermodynamically and kinetically, and proceeds via an "early" transition state. The other channels are minor and their transition-state structures are neither reactant-like nor product-like.

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COPYRIGHT: © Global Science Press

  • Email address

wangbx@dicp.ac.cn (Bing-Xing Wang)

yinggao99@126.com (Ying Gao)

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@Article{JAMS-2-225, author = {Hu , Xiao-PingWang , Bing-XingGao , Ying and Yang , Bing}, title = {Theoretical Investigation of Mechanism for the Gas-Phase Reaction of OH Radical and Ethane}, journal = {Journal of Atomic and Molecular Sciences}, year = {2011}, volume = {2}, number = {3}, pages = {225--233}, abstract = {

Reaction mechanism of OH radical and ethane has been investigated by using ab initio (MP2) and hybrid DFT (B3LYP and BH&HLYP) methods with 6-311++G(d,p) basis set. The MP2 method can provide more reasonable geometrical structures than the B3LYP and BH&HLYP DFT functionals. The methodology does not significantly alter vibrational frequencies. Compared with previous reports, at MP2 level, large basis set is necessary to predict the barrier heights and reaction energies. Spin-projected MP2 energies with 6-311++G(d,p) basis set were adopted to construct the potential energy surface. Hydrogen abstraction channel exhibits most exothermicity and lowest barrier height. This channel is predominant thermodynamically and kinetically, and proceeds via an "early" transition state. The other channels are minor and their transition-state structures are neither reactant-like nor product-like.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.122810.011811a}, url = {http://global-sci.org/intro/article_detail/jams/8149.html} }
TY - JOUR T1 - Theoretical Investigation of Mechanism for the Gas-Phase Reaction of OH Radical and Ethane AU - Hu , Xiao-Ping AU - Wang , Bing-Xing AU - Gao , Ying AU - Yang , Bing JO - Journal of Atomic and Molecular Sciences VL - 3 SP - 225 EP - 233 PY - 2011 DA - 2011/02 SN - 2 DO - http://doi.org/10.4208/jams.122810.011811a UR - https://global-sci.org/intro/article_detail/jams/8149.html KW - ethane, hydroxyl radical, reaction mechanism, PMP2, density functional theory (DFT). AB -

Reaction mechanism of OH radical and ethane has been investigated by using ab initio (MP2) and hybrid DFT (B3LYP and BH&HLYP) methods with 6-311++G(d,p) basis set. The MP2 method can provide more reasonable geometrical structures than the B3LYP and BH&HLYP DFT functionals. The methodology does not significantly alter vibrational frequencies. Compared with previous reports, at MP2 level, large basis set is necessary to predict the barrier heights and reaction energies. Spin-projected MP2 energies with 6-311++G(d,p) basis set were adopted to construct the potential energy surface. Hydrogen abstraction channel exhibits most exothermicity and lowest barrier height. This channel is predominant thermodynamically and kinetically, and proceeds via an "early" transition state. The other channels are minor and their transition-state structures are neither reactant-like nor product-like.

Xiao-Ping Hu, Bing-Xing Wang, Ying Gao & Bing Yang. (2019). Theoretical Investigation of Mechanism for the Gas-Phase Reaction of OH Radical and Ethane. Journal of Atomic and Molecular Sciences. 2 (3). 225-233. doi:10.4208/jams.122810.011811a
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