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Ionic Kratzer-type potentials (such as the Varshni V-potential) are shown to be consistent with all observed lower- and higher-order spectroscopic constants αe, ωeχe, βe and γe for over thirty diatomics of widely differing ionic characters. All higher Dunham coefficients can be derived from the first, which is itself related to the force constant. The ionic potentials are compared with other potentials discussed in the literature (Dunham, Morse, Simons—Parr−Finlan, Jordan). The deviations of Morse curves near re from RKR-curves are completely predictable using an ionic potential as reference. The Calder-Ruedenberg constant, applicable to 160 diatomics, is consistently accounted for. Calculated vibrational levels for Li2 on both sides of the minimum correspond with experimental levels within 0.6%, whereas computed ΔG(υ)-values are accurate to within 1%. For the excited state, A 1Σu+ of Li2 the same potential is also satisfactory. An ionic potential corrected for an atomic dissociation limit at r = ∞ produces a finite solution at r ≈ 0. In the case of Li2 the energy at r ≈ 10−4 Å is of the same order of magnitude as the experimental fusion energy of two Li-nuclei into a single C-nucleus.

@article{vanhooydonk:jms:1983, Abstract = {Ionic Kratzer-type potentials (such as the Varshni V-potential) are shown to be consistent with all observed lower- and higher-order spectroscopic constants αe, ωeχe, βe and γe for over thirty diatomics of widely differing ionic characters. All higher Dunham coefficients can be derived from the first, which is itself related to the force constant. The ionic potentials are compared with other potentials discussed in the literature (Dunham, Morse, Simons---Parr−Finlan, Jordan). The deviations of Morse curves near re from RKR-curves are completely predictable using an ionic potential as reference. The Calder-Ruedenberg constant, applicable to 160 diatomics, is consistently accounted for. Calculated vibrational levels for Li2 on both sides of the minimum correspond with experimental levels within 0.6%, whereas computed ΔG(υ)-values are accurate to within 1%. For the excited state, A 1Σu+ of Li2 the same potential is also satisfactory. An ionic potential corrected for an atomic dissociation limit at r = ∞ produces a finite solution at r ≈ 0. In the case of Li2 the energy at r ≈ 10−4 {\AA} is of the same order of magnitude as the experimental fusion energy of two Li-nuclei into a single C-nucleus.}, Author = {G. {Van Hooydonk}}, Date-Added = {2020-07-27 10:04:26 -0700}, Date-Modified = {2020-07-27 10:05:21 -0700}, Doi = {10.1016/0166-1280(83)80034-7}, Journal = {Journal of Molecular Structure: THEOCHEM}, Number = {1}, Pages = {69 - 90}, Title = {Higher order spectroscopic constants and ionic potentials in molecular spectroscopy}, Volume = {105}, Year = {1983}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0166128083800347}, Bdsk-Url-2 = {https://doi.org/10.1016/0166-1280(83)80034-7}}

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