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Theoretical study of the potential-energy surface of C2NP

โœ Scribed by Yi-hong Ding; Ze-sheng Li; Xu-ri Huang; Chia-chung Sun


Publisher
Springer
Year
2001
Tongue
English
Weight
187 KB
Volume
107
Category
Article
ISSN
1432-2234

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Theoretical study on the potential energ
โœ Zhong-Jun Zhou; Xu-Ri Huang; Qing-Zhong Li; Chia-Chung Sun ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› Elsevier ๐ŸŒ English โš– 919 KB

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