• Asish K Chandra

      Articles written in Journal of Chemical Sciences

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

      Ch V Rama Rao Asish K Chandra

      More Details Abstract Fulltext PDF

      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.

    • Should bond-formation lag behind bond-cleavage in radical-exchange reactions?

      Asish K Chandra

      More Details Abstract Fulltext PDF

      A few simple concerted radical-exchange reactions (A + BC →AB + C) are examined by the quantum-mechanicalab initio methods via calculations of bond orders and energies. Results reveal that, during these reactions, a small free valence develops on the migrating atom. As a result, the degree of bond-cleavage is more advanced than that of bond-formation with a common migrating atom at the transition state. The fact that bond-formation lags behind bond-cleavage is also examined by the configuration mixing of the reactant configurations at the early stages of the reaction.

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