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A theoretical study on the mechanism and thermodynamics of ozone-water gas phase reaction

โœ Scribed by M. Tozihi; M. Vahedpour; F. Nazari

Book ID
113009455
Publisher
Iranian Chemical Society
Year
2010
Tongue
English
Weight
787 KB
Volume
7
Category
Article
ISSN
1735-207X

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The gas-phase reaction mechanism between palladium monoxide and methane has been theoretically investigated on the singlet and triplet state potential energy surfaces (PESs) at the CCSD(T)/AVTZ//B3LYP/6-311รพG(2d, 2p), SDD level. The major reaction channel leads to the products PdCH 2 รพ H 2 O, wherea