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      https://www.ias.ac.in/article/fulltext/jcsc/105/02/0149-0153

    • Keywords

       

      Chemical reaction; momentum space; topography; critical points; electron momentum density

    • Abstract

       

      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.

    • Author Affiliations

       

      Shridhar R Gadre1 Sudhir A Kulkarni1

      1. Department of Chemistry, University of Poona, Pune - 411007, India
    • Dates

       
  • Journal of Chemical Sciences | News

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