Determining the Relationship Between Bond Energy and Bond Length Using Computational Chemistry

By Ksenia Mangino, Catherine Nguyen

Faculty Mentor: Leanna Giancarlo


Computational chemistry is used to simulate experiments that cannot be performed in a lab setting. In the case of bond energy, one could simply assume an average/optimal bond length; however, the length of the bond realistically oscillates and affects bond energy as shown theoretically by the Morse Potential Energy Well. The determination of bond energy with respect to bond length is best determined by computation. GAMESS, a computational program, was used to compute associated bond energies with a change in the length of a triple bond between carbon and oxygen atoms (carbon monoxide). With an optimized bond length of 0.113 nm, the associated bond energy was -685.781 kJ/mol. Further computation determined that as the bond length for carbon monoxide increased, the bond energy approached a limit of 0 kJ/mol, which was to be expected. As the bond between the atoms stretches further apart, the bond becomes much harder to maintain, which results in very little bond energy. This trend follows the Morse Potential Energy Well where the depth of the potential energy well is found at the optimal bond length, and the computation data support the influence of bond length on bond energy in carbon monoxide.



Leave a Reply

Your email address will not be published. Required fields are marked *