APPLICATION OF A DIATOMIC MOLECULE MODEL POTENTIAL TO A SERIES OF HOMO- AND HETERODIATOMIC MOLECULES

Authors

Dorien E. Carpenter, University of West GeorgiaFollow
Javier E. Hasbun, University of West GeorgiaFollow

Abstract

We apply a one-dimensional classical model of a diatomic molecule model potential with modifications to H₂, HF, LiF, N₂, and CO. We obtain the unknown parameters of this model by digitizing plots of the potential curves for the molecules from a published, Hartree-Fock based theoretical electron correlation calculation (Piris 2017). We then apply the method of successive approximations to the model in order to calculate the wavenumber for each molecule in the series. The wavenumber depends on a parameter which in turn depends on the initial conditions. The value of this parameter for each individual molecule gives zero percent error for the corresponding molecule’s wavenumber, but an average is used in the final calculation of all molecules’ wavenumbers. The resulting wavenumbers are all within seven percent of the experimental values.

Acknowledgements

Thanks to Dr. L. Ajith DeSilva and the Georgia-NASA Space Grant Consortium, NASA Training Grant NNH18ZHA007C, for financial support

Recommended Citation

Carpenter, Dorien E. and Hasbun, Javier E. (2023) "APPLICATION OF A DIATOMIC MOLECULE MODEL POTENTIAL TO A SERIES OF HOMO- AND HETERODIATOMIC MOLECULES," Georgia Journal of Science, Vol. 81, No. 2, Article 6.
Available at: https://digitalcommons.gaacademy.org/gjs/vol81/iss2/6