An Effective Hamiltonian Study of Molecular Clusters
Earlier we reported an improved1,2 semi-empirical effective Hamiltonian approach for studying molecular clusters. This method was shown to be highly successful in removing the problems encountered3,4 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.
KeywordsCluster Size Water Cluster Atomic Orbital Concise Description Molecular Cluster
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- 2.S.H. Suck Salk, and C.K. Lutrus, Phys. Rev. A, submitted.Google Scholar
- 5.J.A. Pople, and D.L. Berveridge, ‘Approximate Molecular Orbital Theory’ (McGraw Hill, New York, 1970).Google Scholar
- 7.E. Clementi, ‘Lecture Notes in Chemistry’ (Springer, New York, 1976).Google Scholar
- 8.D. Eisenberg, and W. Kauzmann, ‘The Structure and Properties of Water’ (Oxford Univ. Press, New York, 1969).Google Scholar
- 9.D. E. Hagen, L. Jin, M. S. Choe, C. K. Lutrus, T. Oshiro, and S. H. Suck Salk, in this issue.Google Scholar