• An analytical algorithm for the evaluation of two-electron integrals in diatomics: A test calculation with an elliptical basis set

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      https://www.ias.ac.in/article/fulltext/pram/019/01/0001-0012

    • Keywords

       

      Ab-initio calculation; elliptical orbitals; two-centre two-electron integrals; charge distribution function; exponential integral; double precision arithmetic

    • Abstract

       

      A purely analytical method designed to compute the two-electron integrals that appear in anab-initio calculation of the electronic structures of diatomic molecules using elliptical basis set is presented. Test calculations are successfully carried out on LiH molecule.

    • Author Affiliations

       

      Dhiman Sinha1 Rama Basu1

      1. Department of Pure Chemistry, University College of Science, Calcutta - 700 009, India
    • Dates

       
  • Pramana – Journal of Physics | News

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