A new relationship between electron correlation energy and Tsallis entropy is presented. This relationship is a generalization of previous equations which correlate the atomic correlation energy and the Shannon entropy. The results, relatively to the atoms with atomic number 2 < Z < 29, put in evidence the crucial role of the p-parameter in terms of representation of the long-range interaction contribution in the correlation energy. Moreover, the p-values, which reproduce the experimental values of the correlation energy, indicate that the atomic wave functions are more localized with respect to those calculated in the limit of p -> 1. (c) 2007 Wiley Periodicals, Inc.
A relationship between atomic correlation energy and tsallis entropy
GRASSI, Antonio
2008-01-01
Abstract
A new relationship between electron correlation energy and Tsallis entropy is presented. This relationship is a generalization of previous equations which correlate the atomic correlation energy and the Shannon entropy. The results, relatively to the atoms with atomic number 2 < Z < 29, put in evidence the crucial role of the p-parameter in terms of representation of the long-range interaction contribution in the correlation energy. Moreover, the p-values, which reproduce the experimental values of the correlation energy, indicate that the atomic wave functions are more localized with respect to those calculated in the limit of p -> 1. (c) 2007 Wiley Periodicals, Inc.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
