Koopmans' Analysis of Chemical Hardness with Spectral-Like Resolution
نویسندگان
چکیده
منابع مشابه
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 spectra of spin-orbitals' eigenstates; it is the most subtle issue regarding Koopmans' theorem as it brings...
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ژورنال
عنوان ژورنال: The Scientific World Journal
سال: 2013
ISSN: 1537-744X
DOI: 10.1155/2013/348415