• A zero differential overlap study of chemical binding in ammonia-borane and carbony l-borane

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    • Keywords


      zdo; deorthogonalization; one-particle density; interference density; kinetic interference energy; ammonia-borane; carbonyl-borane

    • Abstract


      A cndo/2D study of the charge distribution obtained through Mulliken population analysis in the ground state of the title compounds shows that the features of charge distribution found by severalab initio calculations are fairly well reproduced by this method. The one-particle density, the interference density at the mid-point of the bond axis and the kinetic part of the interference energy calculated through the deorthogonalized density matrices over a wide range of intermolecular separation between the donor and the acceptor show that the one-particle density and the interference density steadily grow with decreasing internuclear separation, while the kinetic interference energy starts with negative value at large distance, then decreases and passes through a minima near but above the equilibrium distance and then increases rapidly below it conforming to the characteristic general behaviour of the kinetic component of Morse curve. The orbital pairwise interference density and the corresponding kinetic energy components reveal that the orbitals involved in the covalent binding are σ2p AO of B and 2S and σ2p AO of N and C atoms in H3B-NH3 and H3B-CO respectively.

    • Author Affiliations


      Dulal C Ghosh1

      1. Department of Chemistry, University of Kalyani, Kalyani - 741235, India
    • Dates

  • Journal of Chemical Sciences | News

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