Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X1Σ+) + C2H5 → I(2P3/2) + C2H6 reaction-Reference-Cited by-同舟云学术

Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X¹Σ⁺) + C₂H₅ → I(²P_3/2) + C₂H₆ reaction

Published:2022 Issue:47 Volume:24 Page:29084-29091
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yin Cangtao¹^ORCID,Czakó Gábor¹^ORCID

Affiliation:

1. MTA-SZTE Lendület Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged, H-6720, Hungary

Abstract

We develop a high-level spin–orbit-corrected analytical ab initio potential energy surface and perform quasi-classical trajectory simulations to study the dynamics of the 9-atomic HI + C2H5 → I + C2H6 reaction in full (21) dimensions.

Funder

National Research, Development and Innovation Office

Emberi Eroforrások Minisztériuma

Nemzeti Kutatási Fejlesztési és Innovációs Hivatal

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP04416A

Reference48 articles.

1. Kinetics and thermochemistry of the reactions of alkyl radicals (methyl, ethyl, isopropyl, sec-butyl, tert-butyl) with hydrogen iodide: a reconciliation of the alkyl radical heats of formation