Theoretical studies on the reaction mechanism of O(1D) with CH3OCF3

Hong Xia Liu; Jing Yao Liu; Gang Zhang; Chia Chung Sun

doi:10.1016/j.cplett.2009.02.036

Theoretical studies on the reaction mechanism of O(¹D) with CH₃OCF₃

Hong Xia Liu, Jing Yao Liu, Gang Zhang, Chia Chung Sun

Materials Science and Engineering

Research output: Contribution to journal › Article

1 Scopus citations

Abstract

A detailed quantum chemical study was performed at the BMC-CCSD//B3LYP/6-311G(d,p) level to explore the mechanism of the O(¹D) + CH₃OCF₃ reaction. Three feasible initial association intermediates (a, b, and c) and six energetically allowed paths are located. Our calculations show that the primary products are P₂ and P₃, while P₁, P₄, and P₆ are less competitive. Due to the low-lying intermediates and transition states involved in the dominant paths, the reaction is expected to occur rapidly, which is consistent with the experimental measurement. The present theoretical studies may provide useful information on the issues of the reaction mechanism and product distributions.

Original language	English (US)
Pages (from-to)	202-209
Number of pages	8
Journal	Chemical Physics Letters
Volume	471
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2009.02.036
Publication status	Published - Mar 26 2009

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All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Cite this

Liu, H. X., Liu, J. Y., Zhang, G., & Sun, C. C. (2009). Theoretical studies on the reaction mechanism of O(¹D) with CH₃OCF₃. Chemical Physics Letters, 471(4-6), 202-209. https://doi.org/10.1016/j.cplett.2009.02.036

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10.1016/j.cplett.2009.02.036