• A link between the second-order Jahn-Teller effect and the highest occupied molecular orbital postulate for molecular shapes

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      https://www.ias.ac.in/article/fulltext/pram/011/02/0191-0194

    • Keywords

       

      Jahn-Teller effect; HOMO postulate; molecular geometry

    • Abstract

       

      For a closed-shell molecule, a connection is drawn between two recent models for molecular shapes, namely, those based on the second-order Jahn-Teller (SOJT) effect and the highest occupied molecular orbital (HOMO) postulate respectively. Two necessary and sufficient conditions are derived within the molecular orbital framework for the approximation inherent in the SOJT model to be valid. One of these conditions is akin to the HOMO postulate.

    • Author Affiliations

       

      Anjuli S Bamzai1 B M Deb1

      1. Department of Chemistry, Indian Institute of Technology, Bombay - 400 076
    • Dates

       
  • Pramana – Journal of Physics | News

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