STUDY OF INTERACTION ABILITIES USING AN ENERGY PARTITIONING SCHEME IN SOME WATER CLUSTERS
The separation of the total energy into one- and two-body terms for interacting molecules at the HF-SCF level has already been proved to provide useful information. Several energy contributions for the linear water dimer molecule and for some hexamer water clusters were calculated using various basis sets in the present work. The results suggest that some partitioned energy terms derived separately for each contributing monomer (using the method of Separated Molecular Orbitals) show significant differences for the proton donor and the proton acceptor molecules in the linear structured water dimer. The sum of these terms per each subunit corresponds to a (partitioned) total energy quantity for the given subsystem. This energy contribution allows characterizing the proton donor / acceptor ability of the monomers. In this way the identification of the monomers by their proton donor / acceptor nature in some water hexamers was also investigated.
KeywordsProton Donor Separate Representation Water Dimer Potential Energy Term Linear Water
Unable to display preview. Download preview PDF.
- 1.J.H. van Lenthe, J.G.C.M. van Duijneveldt-van de Rijdt and F.B. van Duijneveldt, Weakly bonded systems, Ab initio methods in Quantum Chemistry, vol. II, in Advances in Chemical Physics, vol. LXIX, Wiley, 1987.Google Scholar
- 18.C. Kozmutza and E. Tfirst, in “Recent Research Developments in Quantum Chemistry” (Transworld Research Network, Trivandrum, India), vol. 3, 169 (2002).Google Scholar