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
✦ LIBER ✦
High level theoretical study of binding and of the potential energy surface in benzene–hydride system
✍ Scribed by Cecilia Coletti; Nazzareno Re
- Book ID
- 113533038
- Publisher
- Elsevier Science
- Year
- 2012
- Tongue
- English
- Weight
- 858 KB
- Volume
- 398
- Category
- Article
- ISSN
- 0301-0104
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