• A non-perturbative open-shell theory for atomic and molecular systems: Application to transbutadiene

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      https://www.ias.ac.in/article/fulltext/pram/004/06/0247-0263

    • Keywords

       

      Energy levels of atoms and molecules; non-perturbative open-shell theory

    • Abstract

       

      A non-perturbative theory is proposed in this article in which an energy independent effective Hamiltonian is obtained for open-shell systems. We have given a diagrammatic version of theory to facilitate the analysis of the problem. The theory has been applied to a model 4-π electron problem, for calculating the lowestπ-π* singlet and triplet energy levels of transbutadiene. Comparison with full Cl calculation indicates the excellent workability of the theory.

    • Author Affiliations

       

      D Mukherjee1 R K Moitra2 A Mukhopadhyay2

      1. Department of Chemistry, Presidency College, Calcutta - 700012
      2. Saha Institute of Nuclear Physics, Calcutta - 700009
    • Dates

       
  • Pramana – Journal of Physics | News

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      Posted on July 25, 2019

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