Abstract
Based on a model function, a new method for the molecular Xα(R) calculations, is proposed with parameter a varying with the internuclear separation. An application has been carried out for the N2 molecule. Results show that the calculated equilibrium internuclear distance, the total and the dissociation energies are all better than those results obtained by the conventional Xα computations where a is a constant throughout the whole potential energy curve.
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© 1987 Plenum Press, New York
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Tseng, T.J. (1987). The Xα(R) Method: A Semi-Empirical Method with α Varying with the Internuclear Distance. In: Jena, P., Rao, B.K., Khanna, S.N. (eds) Physics and Chemistry of Small Clusters. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-0357-3_19
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DOI: https://doi.org/10.1007/978-1-4757-0357-3_19
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