Theoretical Studies on the Kinetics of Multi-Channel Gas-Phase Unimolecular Decomposition of Acetaldehyde

Theoretical kinetic studies are performed on the multichannel thermal decomposition of acetaldehyde. The geometries of the stationary points on the potential energy surface of the reaction are optimized at the MP2­(full)/6-311++G­(2d,2p) level of theory. More accurate energies are obtained by single...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2017-09, Vol.121 (37), p.6887-6895
Hauptverfasser:	Saheb, Vahid, Hashemi, S. Rasoul, Hosseini, S. Mohammad Ali
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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