화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.106, No.41, 9538-9542, 2002
Theoretical studies of the N-6 potential energy surface
In addition to five previously studied isomers, two new isomers and a complex in the N-6 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 N-6 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.