title: Accurate ab initio binding energies of the benzene dimer.
abstract: Accurate binding energies of the benzene dimer at the T and parallel displaced (PD) configurations were determined using the single- and double-coupled cluster method with perturbative triple correction (CCSD(T)) with correlation-consistent basis sets and an effective basis set extrapolation scheme recently devised. The difference between the estimated CCSD(T) basis set limit electronic binding energies for the T and PD shapes appears to amount to more than 0.3 kcal/mol, indicating the PD shape is a more stable configuration than the T shape for this dimer in the gas phase. This conclusion is further strengthened when a vibrational zero-point correction to the electronic binding energies of this dimer is made, which increases the difference between the two configurations to 0.4-0.5 kcal/mol. The binding energies of 2.4 and 2.8 kcal/mol for the T and PD configurations are in good accord with the previous experimental result from ionization potential measurement.
authors.affiliation: Division of Natural Sciences, College of Natural Sciences, Ajou University, Suwon, Korea 443-749.
authors.forename: Young Choon
authors.initials: YC
authors.lastname: Park
authors.forename: Jae Shin
authors.initials: JS
authors.lastname: Lee
mesh_terms: D001554:Benzene / Q000737:chemistry*; D003198:Computer Simulation; D019281:Dimerization; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D013816:Thermodynamics
chemical_list: D001554:Benzene