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Hartree-Fock Dispersion Probe of the Equilibrium Structures of Small Microclusters of Benzene and Naphthalene: Comparison with Second-Order Moeller-Plesset Geometries

Published

Author(s)

Carlos A. Gonzalez, Thomas C. Allison, E C. Lim

Abstract

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
Volume
105
Issue
No. 46

Keywords

ab initio, Aromatic, clusters, Hartree-Fock, van der Waals

Citation

Gonzalez, C. , Allison, T. and Lim, E. (2001), Hartree-Fock Dispersion Probe of the Equilibrium Structures of Small Microclusters of Benzene and Naphthalene: Comparison with Second-Order Moeller-Plesset Geometries, Journal of Physical Chemistry A (Accessed September 25, 2021)
Created November 1, 2001, Updated February 17, 2017