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Vol. 26 No. 2 (2014): Vol 26 Issue 2

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Anharmonic Effect Study of Formaldehyde Unimolecular Reaction

https://doi.org/10.14233/ajchem.2014.15844
Y. Shao1
1Department of Physics, Dalian Maritime University, Liaoning Province, P.R. China 2Department of Physics, Liaoning Normal University, Liaoning Province, P.R. China *Corresponding author: Tel: +86 411 84729331; Fax: +86 411 84724335; E-mail: yshao@dlmu.edu.cn
Y.C. Mao2
1Department of Physics, Dalian Maritime University, Liaoning Province, P.R. China 2Department of Physics, Liaoning Normal University, Liaoning Province, P.R. China *Corresponding author: Tel: +86 411 84729331; Fax: +86 411 84724335; E-mail: yshao@dlmu.edu.cn
L. Yao1
1Department of Physics, Dalian Maritime University, Liaoning Province, P.R. China 2Department of Physics, Liaoning Normal University, Liaoning Province, P.R. China *Corresponding author: Tel: +86 411 84729331; Fax: +86 411 84724335; E-mail: yshao@dlmu.edu.cn

Asian Journal of Chemistry, Vol. 26 No. 2 (2014): Vol 26 Issue 2

Abstract

The rate constants of the unimolecular dissociation and isomerization reactions of the formaldehyde were calculated based on the harmonic and anharmonic oscillator models. The anharmonic effect was examined. ab initio Calculations were carried out at MP2/aug-cc-pVTZ level. The results show that the rate constant for the H elimination is the largest, i.e. the H-elimination is predominant channel for unimolecular reaction of HCHO. In addition, in the canonical system, the anharmonic effect is not obvious while, the one is visible in the microcanonical case. It is indicated that the anharmonic Rice-Ramsperger-Kassel-Marcus theory can provide a reasonably good description for formaldehyde unimolecular reaction.

Keywords

Anharmonic effect Unimolecular reaction Rate constant Rice-Ramsperger-Kassel-Marcus theory.
Shao1, Y., Mao2, Y., & Yao1, L. (2014). Anharmonic Effect Study of Formaldehyde Unimolecular Reaction. Asian Journal of Chemistry, 26(2), 565–570. https://doi.org/10.14233/ajchem.2014.15844
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