NDLI: Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case

Content Provider	Royal Society of Chemistry (RSC)
Author	Ayers, Paul W. Vela, Alberto Gázquez, José L. Franco-Pérez, Marco Heidar-Zadeh, Farnaz
Copyright Year	2017
Abstract	Making use of the grand canonical ensemble the derivation of the analytical equations for the chemical potential and the Fukui function in the general case of any number of ground and excited states is presented. The expressions thus obtained allow one to establish that the ensemble of three consecutive ground states that has been usually used to analyze the effects of temperature in these quantities provides a satisfactory description for them at temperatures of chemical interest. Nevertheless, some situations must be considered cautiously, as for example, when the N + k and N + k + 1 (N is the electron number) ground states are (nearly) quasidegenerate or when the first excited state of both the anion and the cation (with respect to the reference state) is very low in energy. Results for the copper atom (with the ground state of Cu+ as the reference state), using some selected ensemble models constituted by several ground and excited states, are presented to show that the very low-lying excited states of some of the copper species are able to contribute to chemical reactivity at relatively low temperatures (∼2000 K). A relevant aspect is that due to its generality, the present approach provides a new way to study the reactivity of the chemical species under extreme conditions.
Starting Page	11588
Ending Page	11602
Page Count	15
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	18
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c7cp00224f
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Grand canonical ensemble Chemical potential Ion Copper
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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