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Quantum-chemical study of the singlet potential energy surface of the nitrene—dioxygen system

✍ Scribed by A. A. Shchepalov; S. V. Zelentsov; A. G. Razuvaev


Book ID
110333416
Publisher
Springer
Year
2001
Tongue
English
Weight
576 KB
Volume
50
Category
Article
ISSN
1573-9171

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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