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Does a molecule-specific density functional give an accurate electron density? : the challenging case of the CuCl electric field gradient
Na publikacji autorka Srebro-Hooper Monika podpisana jako Srebro Monika.
In the framework of determining system-specific long-range corrected
density functionals, the question is addressed whether such functionals, tuned to satisfy the
condition
cris.lastimport.wos | 2024-04-10T00:11:25Z | |
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 $-\varepsilon^{HOMO}$ = 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 $-\varepsilon^{HOMO}$ = 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.affiliation | Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego | pl |
dc.contributor.author | Srebro-Hooper, Monika - 145415 | 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.description.additional | Na publikacji autorka Srebro-Hooper Monika podpisana jako Srebro Monika. | pl |
dc.description.number | 5 | pl |
dc.description.physical | 576-581 | pl |
dc.description.volume | 3 | pl |
dc.identifier.doi | 10.1021/jz201685r | pl |
dc.identifier.eissn | 1948-7185 | pl |
dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/15325 | |
dc.language | eng | pl |
dc.language.container | eng | pl |
dc.rights | Dodaję tylko opis bibliograficzny | * |
dc.rights.licence | bez licencji | |
dc.rights.uri | * | |
dc.subtype | Article | 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.title.journal | The Journal of Physical Chemistry Letters | pl |
dc.type | JournalArticle | pl |
dspace.entity.type | Publication |