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Theoretical study of the anisotropy of the CO + H2 potential energy surface in the non-reactive region

✍ Scribed by J. Prissette; E. Kochanski; D.R. Flower


Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
700 KB
Volume
27
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