Theoretical study of the radical–radical reactions between HOCH2OO and OH

The reaction mechanism of HOCH 2 OO with OH was elucidated through density functional theory calculations, which indicated that the reaction could occur on two potential energy surfaces. On the singlet PES, the major products are HCOOH + H 2 O + O( 1 D), which are produced from the adduct 1 im2 by s...

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Veröffentlicht in:	Theoretical chemistry accounts 2022-08, Vol.141 (8), Article 41
Hauptverfasser:	Si, Hongyan, Xiang, Tiancheng
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic/Molecular Structure and Spectra Chemistry Chemistry and Materials Science Density functional theory High temperature Inorganic Chemistry Mathematical analysis Organic Chemistry Physical Chemistry Potential energy Rate constants Reaction mechanisms Regular Article Theoretical and Computational Chemistry
Online-Zugang:	Volltext
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