Russian Journal of Physical Chemistry A

, Volume 91, Issue 13, pp 2548–2557 | Cite as

Anharmonic Effect in CH3CH2C(=O)OCH2CH3 Decomposition

Structure of Matter and Quantum Chemistry

Abstract

In this paper, using the B3LYP functional and CCSD(T) method with 6-311++G** basis set, the harmonic and anharmonic rate constants in the unimolecular dissociation of ethyl propanoate have been calculated using Rice–Ramsperger–Kassel–Marcus theory. The anharmonic rate constants of the title reaction have also been examined, the comparison shows that, the anharmonic effect especially in the case of high total energies and temperature for channels 3 to 6 is significant, so that the anharmonic effect cannot be neglected for unimolecular dissociation reaction of CH3CH2C(=O)OCH2CH3 both in microcanonical and canonical systems.

Keywords

anharmonic effect unimolecular decomposition reaction rate constant Rice–Ramsperger–Kassel–Marcus (RRKM) theory ethyl propanoate 

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© Pleiades Publishing, Ltd. 2017

Authors and Affiliations

  1. 1.Marine Engineering CollegeDalian Maritime UniversityDalianP.R. China

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