Theoretical study on the potential energ
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Zhong-Jun Zhou; Xu-Ri Huang; Qing-Zhong Li; Chia-Chung Sun
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Article
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2011
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Elsevier
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English
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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