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
β¦ LIBER β¦
Theoretical studies of the potential energy surface and wavepacket dynamics of the Li3 system
β Scribed by Masahiro Ehara; Koichi Yamashita
- Publisher
- Springer
- Year
- 1999
- Tongue
- English
- Weight
- 691 KB
- Volume
- 102
- Category
- Article
- ISSN
- 1432-2234
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