International Journal of Computational and Theoretical Chemistry

Volume 3, Issue 1, January 2015

  • A Theoretical Method for Calculating the Bond Integral Parameter for Atomic Orbitals

    Dale J. Igram, Jason W. Ribblett, Eric R. Hedin, Yong S. Joe

    Issue: Volume 3, Issue 1, January 2015
    Pages: 1-5
    Received: 23 February 2015
    Accepted: 3 April 2015
    Published: 14 April 2015
    Abstract: In molecular orbital theory, the bond integral parameter k is used to calculate the bond integral β for different molecular structures. The bond integral parameter k, which represents the ratio of bond integrals between two atoms of a diatomic molecule, is a function of the bond length. This parameter is usually obtained empirically; however, it wi... Show More