Abstract
An FSGO model of ethane demonstrates how currently used point charge models can give the wrong sign for the potential. The Hall point charge potential on the other hand is asymptotically accurate.
An extension of the Hall point charge model to higher Gaussians is demonstrated. This extended model potential is shown to be of comparable accuracy to that of the spherical Gaussian model.
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References
Tait, A. D., Hall, G. G.: Theoret. Chim. Acta (Berl.) 31, 311 (1973)
Hall, G. G., Martin, D.: Israel J. Chem. 19, 255 (1980)
Mulliken, R. S.: J. Chem. Phys. 23, 1833 (1955)
Boys, S. F.: Proc. Roy. Soc. (London) A200, 542 (1950)
Spangler, D., Christoffersen, R. E.: Int. J. Quantum Chem. QBS 5, 127 (1978)
Shipman, L. L.: Chem. Phys. Letters 31, 361 (1975)
Brailsford, D. F., Hall, G. G., Hemming, N., Martin, D.: Chem. Phys. Letters 35, 437 (1975)
Brailsford, D. F.: “Quantum Chemistry. The State of the Art”, p. 163 Proceedings of SRC Atlas Symposium No. 4. Atlas Computer Laboratory 1975 and reference 7
Yofre, J. A.: Theoret. Chim. Acta (Berl.) 52, 147 (1979)
Snyder, L. C., Basch, H.: Molecular wave functions and properties. New York: Wiley 1972
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Martin, D., Hall, G.G. FSGO point charge models—Their accuracy and extension to higher gaessians. Theoret. Chim. Acta 59, 281–290 (1981). https://doi.org/10.1007/BF00551355
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DOI: https://doi.org/10.1007/BF00551355