Ground state structure of C5H5 and van der Waals interaction with He and Ne

Abstract

A geometry optimization of the two symmetry forms, D5h and C2V, of C5H5 was performed at the second-order perturbation theory, MP2, using the 6-311++G** basis set. Using these two optimized geometries of D5h and C2V symmetries, single point calculations were performed including high-order electron correlation effects. At the highest level considered, CCSD (T), the 2A2 state of C2V symmetry lies below the 2E″1 state of D5h symmetry by 0.20eV. Next we analyze the interaction energy between C5H5 and He and Ne with the C5H5 monomer held fixed at its optimized 2A2 geometry. The potential energy curve is obtained using single point MP2 calculations with He and Ne placed along the center of the C5H5 ring. Whereas for He the calculations indicate that the complex is probably not stable, in the case of Ne the complex is certainly bound. The best estimate of the binding energy gives a value of ∼100cm−1.