화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.105, No.46, 10583-10587, 2001
Hartree-Fock dispersion probe of the equilibrium structures of small microclusters of benzene and naphthalene: Comparison with second-order Moeller-Plesset geometries
The equilibrium structures of small microclusters of benzene and naphthalene were computed by a simple Hartree-Fock dispersion (HFD) model, in which a self-consistent field calculation is supplemented by an empirical dispersion term. The minimum energy conformers so obtained with the 6-31G basis set are essentially identical to those obtained from a second-order Weller-Plesset calculation with the same basis set. The trends in relative stabilities are also in general accord with those from the correlated ab initio calculation. These results demonstrate the utility of the HFD models in the conformational search of aromatic clusters.