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• W2405492044 endingPage "9542" @default.
• W2405492044 startingPage "9538" @default.
• W2405492044 abstract "In addition to five previously studied isomers, two new isomers and a complex in the N6 cluster were investigated at the B3LYP/6-311G(d) and MP2/6-311G(d) levels of theory. The effect of electron correlation on potential energy surfaces in the vicinity of the above eight structures of N6 clusters was further examined at the CCSD/6-311G(d)//B3LYP/6-311G(d) level of theory. The calculated activation barriers for the isomerization and decomposition reactions were employed to predict dynamic stabilities of the N6 isomers. It is suggested that only prismane, structure 2, might possibly be a convenient and useful receptacle for the storage of energy. The rate constants of the isomerization reaction 2 → 3 are predicted using conventional transition state theory (TST) and canonical variational transition state theory (CVT), respectively." @default.
• W2405492044 created "2016-06-24" @default.
• W2405492044 creator A5020207741 @default.
• W2405492044 creator A5051693596 @default.
• W2405492044 date "2002-09-24" @default.
• W2405492044 modified "2023-10-16" @default.
• W2405492044 title "Theoretical Studies of the N₆ Potential Energy Surface" @default.
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• W2405492044 doi "https://doi.org/10.1021/jp0258917" @default.
• W2405492044 hasPublicationYear "2002" @default.
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