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Does a molecule-specific density functional give an accurate electron density? : the challenging case of the CuCl electric field gradient

Does a molecule-specific density functional give an ...

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dc.contributor.author Srebro-Hooper, Monika [SAP13036569] pl
dc.contributor.author Autschbach, Jochen pl
dc.date.accessioned 2015-09-03T10:03:27Z
dc.date.available 2015-09-03T10:03:27Z
dc.date.issued 2012 pl
dc.identifier.uri http://ruj.uj.edu.pl/xmlui/handle/item/15325
dc.language eng pl
dc.title Does a molecule-specific density functional give an accurate electron density? : the challenging case of the CuCl electric field gradient pl
dc.type JournalArticle pl
dc.description.physical 576-581 pl
dc.description.additional Na publikacji autorka Srebro-Hooper Monika podpisana jako Srebro Monika. pl
dc.abstract.en In the framework of determining system-specific long-range corrected density functionals, the question is addressed whether such functionals, tuned to satisfy the condition − ε HOMO = IP or other energetic criteria, provide accurate electron densities. A nonempirical physically motivated two-dimensional tuning of range-separated hybrid functionals is proposed and applied to the particularly challenging case of a molecular property that depends directly on the ground-state density: the copper electric field gradient (EFG) in CuCl. From a continuous range of functional parametrizations that closely satisfy − ε HOMO = IP and the correct asymptotic behavior of the potential, the one that best fulfills the straight-line behavior of E ( N ), the energy as a function of a fractional electron number N , was found to provide the most accurate electron density as evidenced by calculated EFGs. The functional also performs well for related Cu systems. pl
dc.description.volume 3 pl
dc.description.number 5 pl
dc.identifier.doi 10.1021/jz201685r pl
dc.identifier.eissn 1948-7185 pl
dc.title.journal The Journal of Physical Chemistry Letters pl
dc.language.container eng pl
dc.affiliation Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego pl
dc.subtype Article pl
dc.rights.original bez licencji pl


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