• On the evaluation of one-centre matrix elements of a modified Coulomb interaction operator

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/089/05/0495-0501

    • Keywords

       

      Coulomb operator; matrix elements; Fourier transform method

    • Abstract

       

      It has been shown that the Fourier transform method can be used to evaluate the one-centre matrix elements of the modified Coulomb operator (r12+a)−1 wherer12 is the interelectronic distance. Four typical integrals of the Coulomb and exchange variety have been explicitly evaluated and their numerical values presented for select values of the parameter a.

    • Author Affiliations

       

      K V Sane1 R P Saxena1

      1. Department of Chemistry, University of Delhi, Delhi - 110 007, India
    • Dates

       
  • Journal of Chemical Sciences | News

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