S. Tsuzuki et al., AB-INITIO CALCULATIONS OF INTERMOLECULAR INTERACTION POTENTIALS OF CORANNULENE DIMER, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(4), 1998, pp. 740-743
The intermolecular interaction potential of the corannulene dimer in a
parallel (D-5h) orientation was calculated by ab initio methods using
basis sets up to 6-311G(2d) quality, with MP2 level electron correlat
ion energy correction. The calculated potentials have their minima at
a separation between the two five-membered rings of 3.2 Angstrom. An i
nteraction energy of -13.39 kcal mol(-1) was calculated at the MP2/6-3
11G(ld) level. The calculated electron correlation energy is -24.15 kc
al mol(-1), indicating that the dispersion interaction is the dominant
term in the interaction of the corannulene dimer. The calculated pote
ntial in the repulsive region is less steep than those obtained from t
he Lennard-Jones type atom-atom potential parameters commonly used for
the MD simulations of C60. It is suggested that the intermolecular in
teraction potential derived from the corranulene dimer will outperform
atom-atom potentials for molecular dynamics studies of the bulk prope
rties of fullerenes.