In a previous article, hereafter named as Paper I, we have showed a relationship between atomic correlation energy of neutral atoms with 2 < Z < 29 and Tsallis entropy. In this article, we generalize this relation showing the link between the atomic correlation energy and a general form of entropy obtained from deformed algebra. The results evidence the role of both q and Delta parameters of the general entropy, in terms of contribution of the long-range interactions in the correlation energy. The q and Delta values, obtained as best fit of the atomic correlation energies 2 < Z < 29, indicate that this general form of entropy reduces to the Tsallis one, reproducing well the trend of the correlation energy for low Z. Moreover, as a consequence of these values of the parameters, the state atomic wave function is more localized with respect to the wave function calculated in the limit of Shannon entropy. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 2390-2397, 2011

A Relationship Between Atomic Correlation Energy of Neutral Atoms and Generalized Entropy

GRASSI, Antonio
2011

Abstract

In a previous article, hereafter named as Paper I, we have showed a relationship between atomic correlation energy of neutral atoms with 2 < Z < 29 and Tsallis entropy. In this article, we generalize this relation showing the link between the atomic correlation energy and a general form of entropy obtained from deformed algebra. The results evidence the role of both q and Delta parameters of the general entropy, in terms of contribution of the long-range interactions in the correlation energy. The q and Delta values, obtained as best fit of the atomic correlation energies 2 < Z < 29, indicate that this general form of entropy reduces to the Tsallis one, reproducing well the trend of the correlation energy for low Z. Moreover, as a consequence of these values of the parameters, the state atomic wave function is more localized with respect to the wave function calculated in the limit of Shannon entropy. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 2390-2397, 2011
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11769/11493
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