Benzene trimer and benzene tetramer: Structures and properties determined by the nonempirical model (NEMO) potential calibrated from the CCSD(T) benzene dimer energies

The energetics and structure of the benzene trimer and tetramer are investigated with the nonempirical model (NEMO) potential calibrated to high precision by comparison with CCSD(T) benzene dimer energies. From the obtained potential energy surface, possible configurations could be determined and the experimental observed structures could be identified. This potential also reproduces the binding energies and allows for the determination of all intermolecular modes. It could be shown that this potential is therefore well suited and important to predict the structure and thermodynamic data for larger clusters, which cannot be accurately computed by ab initio quantum chemical methods. (C) 1999 American Institute of Physics. [S0021-9606(99)02512-X].