Journal of Chemical Sciences

, 96:195 | Cite as

Dynamics of bond-formation in some bound states of HeH+

  • Ch V Rama Rao
  • Asish K Chandra


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.


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


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Copyright information

© Indian Academy of Sciences 1986

Authors and Affiliations

  • Ch V Rama Rao
    • 1
  • Asish K Chandra
    • 1
  1. 1.Department of Inorganic and Physical ChemistryIndian Institute of ScienceBangaloreIndia

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