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Issue 7, 2020

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

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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

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Article information


Submitted
28 Dec 2019
Accepted
27 Jan 2020
First published
27 Jan 2020

This article is Open Access

Phys. Chem. Chem. Phys., 2020,22, 3775-3778
Article type
Communication

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

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