Ch V Rama Rao
Articles written in Journal of Chemical Sciences
Volume 96 Issue 3-4 February 1986 pp 195-205
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.
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