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Koopmans' Analysis of Chemical Hardness with Spectral-Like Resolution

Three approximation levels of Koopmans' theorem are explored and applied: the first referring to the inner quantum behavior of the orbitalic energies that depart from the genuine ones in Fock space when the wave-functions' Hilbert-Banach basis set is specified to solve the many-electronic...

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Detalles Bibliográficos
Autor principal: Putz, Mihai V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Hindawi Publishing Corporation 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3732625/
https://www.ncbi.nlm.nih.gov/pubmed/23970834
http://dx.doi.org/10.1155/2013/348415