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A relationship between atomic correlation energy and Tsallis entropy
Author(s) -
Grassi A.
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21549
Subject(s) - tsallis entropy , electronic correlation , correlation , statistical physics , entropy (arrow of time) , chemistry , range (aeronautics) , physics , quantum mechanics , thermodynamics , electron , atomic physics , mathematics , materials science , geometry , composite material
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. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008