• Sudhir A Kulkarni

      Articles written in Journal of Chemical Sciences

    • Momentum space investigation ofC dissociation of water

      Shridhar R Gadre Sudhir A Kulkarni

      More Details Abstract Fulltext PDF

      The momentum space perspective of a typical dissociative reaction viz. that of H2O along aC constrained path is brought out. The tool for the investigation of such a reaction path is provided by the distinctive topography of molecular electron momentum densities (EMD's). The EMD as well as Laplacian of EMD atp=0 are seen to follow the reaction path. The most important outcome of this work is that the information aroundp=0 seems to be sufficient for the momentum space follow-up of a chemical reaction. Qualitative features of the EMD topography for this reaction seem to remain unaffected by the choice of basis-set beyond double-zeta quality. The inclusion of correlation has seemingly no major effects on the qualitative nature of molecular EMD topographies.

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