Abstract
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.
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KOZMUTZA, C., TFIRST, E., BARTHA, F., KAPUY, O. (2006). STUDY OF INTERACTION ABILITIES USING AN ENERGY PARTITIONING SCHEME IN SOME WATER CLUSTERS. In: JULIEN, JP., MARUANI, J., MAYOU, D., WILSON, S., DELGADO-BARRIO, G. (eds) Recent Advances in the Theory of Chemical and Physical Systems. Progress in Theoretical Chemistry and Physics, vol 15. Springer, Dordrecht. https://doi.org/10.1007/1-4020-4528-X_16
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DOI: https://doi.org/10.1007/1-4020-4528-X_16
Publisher Name: Springer, Dordrecht
Print ISBN: 978-1-4020-4527-1
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