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International Journal of Computational and Theoretical Chemistry

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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

DOI: 10.11648/j.ijctc.20150301.11

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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

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