The equilibrium structures of small microclusters of benezene were computed by a simple Hartree-Fock-dispersion (HFD) model, in which an ab initio SCF calculation is supplemented by an empirical expression for the dispersion energy. The minimum energy conforms so obtained are essentially identical to those obtained by correlated ab initio calculations using second order Moeller-Plesset perturbation theory with 6-31G basis sets (MP2/6-31G, MP2/6-31G*). The trends in relative stabilities are also in general accord with those from the correlated ab initio calculations. These results demonstrate the utility of the HFD models in the conformational search of aromatic clusters.
Citation: Journal of Physical Chemistry A
Issue: No. 46
Pub Type: Journals
ab initio, Aromatic, clusters, Hartree-Fock, van der Waals