Energy profile of the interconversion path between T-shape and slipped-parallel benzene dimers
作者： Seiji Tsuzuki , Tadafumi Uchimaru , Ko-ichi Sugawara , Masuhiro Mikami
DOI: 10.1063/1.1523057
关键词:
摘要: The energy profile of the interconversion path between T-shape and slipped-parallel dimers has been studied by high level ab initio calculations. CCSD(T) (coupled cluster calculation with single double substitutions noniterative triple excitations) interaction at basis set limit estimated from MP2 (the second-order Moller–Plesset calculation) near correction term using 6-311G* set. calculated shown that potential is very flat barrier height small (around 0.2 kcal/mol). calculations large sets considerably overestimate attraction dimer, which indicates importance higher electron correlation for studying surface benzene dimer.
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