• A valency method for the prediction of geometry of molecular excited states

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/099/01-02/0091-0095

    • Keywords

       

      Molecular valency; excited state geometry; bond angle predictions

    • Abstract

       

      A simple method, based on the concept of molecular valency and making use of the virtual orbitals of the ground state, is proposed to predict the geometry of molecules in various excited and ionised states. The method is found to be accurate for bond angle predictions.

    • Author Affiliations

       

      Prabha Siddarth1 M S Gopinathan1

      1. Department of Chemistry, Indian Institute of Technology, Madras - 600 036, India
    • Dates

       
  • Journal of Chemical Sciences | News

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