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Theoretical study of the photochemistry of carbonyl compounds: Potential-energy surface for the photodissociation of propynal

โœ Scribed by P. Russegger; H. Lischka

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
753 KB
Volume
86
Category
Article
ISSN
0301-0104

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The structures, energetics, spectroscopies, and isomerization of the doublet Si 2 PO radical are explored at various levels. At the UB3LYP/6-311+G(2df) level, a total of 12 minimum isomers and 15 interconversion transition states are located. Four cyclic isomers are found to be thermodynamically and