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Application of extended-Rydberg parameters in general Morse potential functions

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Abstract

The 3-parameter Rydberg and the 4-parameter general Morse functions have been adopted for describing bond-stretching in computation of molecular systems and many-body solid state systems. However the Extended-Rydberg function, such as the 5-parameter Murrell-Sorbie potential, has so far been confined to describing bond-stretching in very small molecules. Due to the superior functional flexibility of the Murrell-Sorbie potential, these parameters are converted into those of the general Morse potential due to the latter’s application in computational chemistry. Imposition of (a) equal minimum well-depth curvature, and (b) equal equilibrium-to-dissociation energy integral on both functions enable the repulsive and the attractive indices of the general Morse potential to be extracted. Comparison of the Murrell-Sorbie energy of CO, FSi, MgS and ClLi with the converted general Morse energy exhibits very good correlation.

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  1. School of Science and Technology, SIM University (UniSIM), 461 Clementi Road, Clementi, 599491, Republic of Singapore

    Teik-Cheng Lim

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  1. Teik-Cheng Lim
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Lim, TC. Application of extended-Rydberg parameters in general Morse potential functions. J Math Chem 49, 1086–1091 (2011). https://doi.org/10.1007/s10910-010-9799-7

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  • DOI: https://doi.org/10.1007/s10910-010-9799-7

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