• On the usefulness of generalised quantum chemical valence parameters in monitoring the course of a chemical reaction: A case study of the photochemical decomposition of HNO in excited states

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    • Keywords

       

      INDO-MCSCF method; orthogonal gradient method; photochemical decomposition; quantum-chemical valence parameters

    • Abstract

       

      A variant of the orthogonal gradient method of orbital optimization in the INDO-MCSCF framework has been used to study the photochemical decomposition of the HNO molecule into H + NO in the lowest1.3A″ states. A complete geometry optimization has been carried out at all points of the reaction path which appears to be almost barrierless. The one-electron density matrix extracted from the optimized wavefunction at each point has been used to generate the relevant sets of quantum chemical valence parameters. A sharp transition is noted in the N-H bond order and hydrogen free valence index when plotted as functions of rNH. This enables us to locate the transition region easily.

    • Author Affiliations

       

      D K Maity1 K K Das1 2 S P Bhattacharyya1

      1. Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Calcutta - 700032, India
      2. Department of Chemistry, Arizona State University, Tempe, Arizona - 85287, USA
    • Dates

       
  • Journal of Chemical Sciences | News

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