Extrapolation Properties of the Chebyshev Polynomial Expansion Potential |
| A. Sinanaj, A. Pashov
Faculty of Physics, Sofia University, bul. J. Bourchier 5, 1164 Sofia, Bulgaria |
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| Finding analytic functions capable of representing various potential curves for diatomic molecules is one of the important problems in spectroscopy. The ability to properly represent the form of the potential curve at large internuclear distances is particularly valuable. In this paper, we study the extrapolation properties of the Chebyshev polynomial expansion, reported by V.V. Meshkov and co-authors in J. Chem. Phys. 140, 064315 (2014). Among its many useful features, this potential form has a built-in asymptote, U∞-C6/R6-C8/R8-..., so it is plausible to expect that the dispersion coefficients can be obtained by fitting the Chebyshev polynomial expansion form to the experimental data. |
DOI:10.12693/APhysPolA.146.259 topics: diatomic molecules, potential energy curves, dispersion coefficients, extrapolation properties |