On the information obtained using Shannon’s entropy through spin density

In this work, we analyze the reaction H 2 + H using Shannon’s entropy defined in terms of spin density in position and momentum spaces. We analyzed the changes in the trends obtained in terms of the first derivative of Shannon’s entropy with respect to the electron number and with respect to spin de...

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Veröffentlicht in:Journal of mathematical chemistry 2023-08, Vol.61 (7), p.1532-1544
1. Verfasser: Flores-Gallegos, N.
Format: Artikel
Sprache:eng
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Zusammenfassung:In this work, we analyze the reaction H 2 + H using Shannon’s entropy defined in terms of spin density in position and momentum spaces. We analyzed the changes in the trends obtained in terms of the first derivative of Shannon’s entropy with respect to the electron number and with respect to spin density, in the first case, we show that this result is related to Fukui’s function, while in the second case, we found that the functional derivative is related to the so-called generalized moments.
ISSN:0259-9791
1572-8897
DOI:10.1007/s10910-023-01481-9