Year: 2011
Author: Xiao-Ping Hu, Bing-Xing Wang, Ying Gao, Bing Yang
Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 3 : pp. 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.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.122810.011811a
Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 3 : pp. 225–233
Published online: 2011-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 9
Keywords: ethane hydroxyl radical reaction mechanism PMP2 density functional theory (DFT).