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STUDY OF INTERACTION ABILITIES USING AN ENERGY PARTITIONING SCHEME IN SOME WATER CLUSTERS

  • C. KOZMUTZA
  • E. TFIRST
  • F. BARTHA
  • O. KAPUY
Conference paper
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 15)

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.

Keywords

Proton Donor Separate Representation Water Dimer Potential Energy Term Linear Water 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer 2006

Authors and Affiliations

  • C. KOZMUTZA
    • 1
  • E. TFIRST
    • 1
  • F. BARTHA
    • 1
  • O. KAPUY
    • 1
  1. 1.Institute of PhysicsBudapest University of Technology and EconomicsBudapestHungary

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