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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/096/03-04/0195-0205

    • Keywords

       

      Kinetic energy; bond-parallel and bond-perpendicular components; interference effect; charge transfer

    • Abstract

       

      The role of the electronic kinetic energy and its Cartesian components is examined during the formation of the ground (1Σ), the first excited (1Σ)* and the lowest (3Σ) states of HeH+ employing wavefunctions of the multi-configuration type with, basis orbitals in elliptic coordinates. Results show, contrary to earlier beliefs, that the bond formation in these states is preceded primarily by a charge transfer from the neutral atom to the ion. There is no evidence of polarisation of the neutral atom orbitals by the ion even at large internuclear separation.

    • Author Affiliations

       

      Ch V Rama Rao1 Asish K Chandra1

      1. Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore - 560 012, India
    • Dates

       
  • Journal of Chemical Sciences | News

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