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

Autor:	Gábor Czakó, Domonkos A. Tasi, Tibor Győri
Rok vydání:	2020
Předmět:	Materials science Chemical physics Potential energy surface General Physics and Astronomy Development (differential geometry) Gold standard (test) Physical and Theoretical Chemistry
Zdroj:	Physical Chemistry Chemical Physics. 22:3775-3778
ISSN:	1463-9084 1463-9076
DOI:	10.1039/c9cp07007a
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::50c36e174639ff726896d69065ed51b9 https://doi.org/10.1039/c9cp07007a Zobrazit plný text záznamu