Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X1Σ+) + C2H5 → I(2P3/2) + C2H6 reaction

Autor:	Cangtao Yin, Gábor Czakó
Rok vydání:	2022
Předmět:	01.04. Kémiai tudományok General Physics and Astronomy Physical and Theoretical Chemistry
Zdroj:	Physical Chemistry Chemical Physics. 24:29084-29091
ISSN:	1463-9084 1463-9076
DOI:	10.1039/d2cp04416a
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4374eb055278c7b828c0bba6a167d325 https://doi.org/10.1039/d2cp04416a Zobrazit plný text záznamu