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

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    • 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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      Posted on July 25, 2019

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