• Transcription of the results of quantum chemical calculations in terms of the classical notion of molecular structures: The cases of some small carbonyls in the ground and excited states

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      https://www.ias.ac.in/article/fulltext/jcsc/109/01/0061-0070

    • Keywords

       

      INDO-orthogonal gradient method; MC-SCF framework; specific structural description

    • Abstract

       

      Quantum chemical valence parameters of several carbonyl molecules in the ground and excited states are calculated by invoking the INDO-orthogonal gradient method in an MC-SCF framework. These parameters are then used to construct state-specific structural descriptions of these molecules in terms of superposition of several canonical structures. Photochemical reactivities of some of these molecules are sought to be explained on the basis of the picture that emerges.

    • Author Affiliations

       

      C Medhi1 S P Bhattacharyya2

      1. Chemistry Department, Gauhati University, Gauhati - 781 014, India
      2. Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Calcutta - 700 032, India
    • Dates

       
  • Journal of Chemical Sciences | News

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