An effective Hamiltonian study of molecular clusters

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Abstract
Earlier we presented only a qualitative description of a semiempirical effective Hamiltonian method which was successfully applied to the molecular clusters of hydrogen-bonded (H2O)n. Here a comprehensive analysis of this method is introduced by means of its generalization. Unlike the earlier study, emphasis is placed upon the physical properties of small clusters concerning the energy of formation and the entropy of formation, in order to find propensity rules associated with prenucleation process. It is pointed out that the predicted energy of formation of the molecular clusters at 0 K increases with size, showing slow convergence to the bulk value. Qualitative estimations of entropy changes for small clusters are made, in order to examine entropy effects on the stability of the clusters at finite temperatures. In addition, it is found that the first ionization potential rapidly converges to the work function of ice and the dipole moments of the clusters of open structures tend to linearly increase with increasing cluster size.

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