An Effective Hamiltonian Study of Molecular Clusters

Abstract

Earlier we reported an improved^1,2 semi-empirical effective Hamiltonian approach for studying molecular clusters. This method was shown to be highly successful in removing the problems encountered^3,4 in treating hydrogen-bonded water clusters by conventional semi-empirical Hartree-Fock molecular orbital methods. The objective of the present paper is to present 1) a concise description of the semi-empirical effective Hamiltonian method in a generalized manner, and 2) results for the intermolecular binding energies or stabilization energies of large water clusters which have not been examined thus far.