Issue 7, 2020

On the development of a gold-standard potential energy surface for the OH + CH3I reaction

Abstract

We report a story where CCSD(T) breaks down at certain geometries of the potential energy surface (PES) of the OH + CH3I reaction. To solve this problem, we combine CCSD-F12b and Brueckner-type BCCD(T) methods to develop a full-dimensional analytical PES providing method- and basis-converged statistically-accurate SN2 and proton-transfer cross sections.

Graphical abstract: On the development of a gold-standard potential energy surface for the OH− + CH3I reaction

Supplementary files

Article information

Article type
Communication
Submitted
28 Dec 2019
Accepted
27 Jan 2020
First published
27 Jan 2020
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2020,22, 3775-3778

On the development of a gold-standard potential energy surface for the OH + CH3I reaction

D. A. Tasi, T. Győri and G. Czakó, Phys. Chem. Chem. Phys., 2020, 22, 3775 DOI: 10.1039/C9CP07007A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements