Theoretical calculations on the hydrogen elimination of ethene with chemical accuracy

Authors

Yingbin Ge, Central Washington UniversityFollow
T. Cameron Shore, Central Washington University

Document Type

Article

Department or Administrative Unit

Chemistry

Publication Date

12-30-2011

Abstract

The singlet and triplet reaction paths for the H₂ elimination of ethene are examined using the left-eigenstate completely renormalized coupled cluster singles, doubles, and noniterative triples approach with the cc-pVTZ, cc-pVQZ, and cc-pV5Z basis sets. Extrapolated complete basis set (CBS) energies and CCL/cc-pVTZ zero-point energies and thermal corrections are calculated to construct the singlet and triplet potential energy surfaces and Gibbs energy surfaces of ethene. The singlet reaction path of C₂H₄ → H₂CC: + H₂ → C₂H₂ + H₂ is found to be the predominant path that accounts for the thermal dehydrogenation of ethene at 0–2000 K. The calculated high-pressure limit rate constants are in excellent agreement with the high-pressure extrapolation of experimental data at 1200–2000 K.

Comments

This article was originally published in Computational and Theoretical Chemistry. The full-text article from the publisher can be found here.

Due to copyright restrictions, this article is not available for free download from ScholarWorks @ CWU.

Recommended Citation

Ge, Y., & Cameron Shore, T. (2011). Theoretical calculations on the hydrogen elimination of ethene with chemical accuracy. Computational and Theoretical Chemistry, 978(1–3), 57–66. https://doi.org/10.1016/j.comptc.2011.09.036

Journal

Computational and Theoretical Chemistry

Rights

Copyright © 2011 Elsevier B.V. All rights reserved.