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Variation of the electronic dipole polarizability on the reaction path

The reaction force and the electronic flux, first proposed by Toro-Labbé et al. (J Phys Chem A 103:4398, 1999) have been expressed by the existing conceptual DFT apparatus. The critical points (extremes) of the chemical potential, global hardness and softness have been identified by means of the exi...

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Bibliografische gegevens
Hoofdauteurs: Jędrzejewski, Mateusz, Ordon, Piotr, Komorowski, Ludwik
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: Springer Berlin Heidelberg 2013
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Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3778231/
https://ncbi.nlm.nih.gov/pubmed/23525962
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-013-1812-1
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