Detailed kinetics of hydrogen abstraction from trans-decalin by OH radicals: the role of hindered internal rotation treatment-Reference-Cited by-同舟云学术

Detailed kinetics of hydrogen abstraction from trans-decalin by OH radicals: the role of hindered internal rotation treatment

Published:2020 Issue:44 Volume:22 Page:25740-25746
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Mai Tam V.-T.¹²³⁴⁵^ORCID,Huynh Lam K.⁶³⁴⁷³^ORCID

Affiliation:

1. Molecular Science and Nano-Materials Lab

2. Institute for Computational Science and Technology

3. Ho Chi Minh City

4. Vietnam

5. University of Science

6. Vietnam National University

7. International University

Abstract

The detailed kinetic mechanism of the trans-decalin + OH reaction is firstly investigated for a wide range of conditions (T = 200–2000 K & P = 0.76–76000 Torr) using the M06-2X/aug-cc-pVTZ level and stochastic RRKM-based Master equation rate model.

Funder

Institute for Computational Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP04314A

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