Tuned range-separated time-dependent density functional theory applied to optical rotation

2012
journal article
article
dc.abstract.enFor range-separated hybrid density functionals, the consequences of using system-specific range-separation parameters ($\gamma$) in calculations of optical rotations (ORs) are investigated. Computed ORs at three wavelengths are reported for methyloxirane, norbornenone, $\beta$-pinene, [6]helicene, [7]helicene, and two derivatives of [6]helicene. The $\gamma$ parameters are adjusted such that Kohn-Sham density functional calculations satisfy the condition $-\varepsilon^{HOMO}(N)$ = IP. For $\beta$-pinene, the behavior of the energy as a function of fractional total charge is also tested. For the test set of molecules, comparisons of ORs with available coupled-cluster and experimental data indicate that the $\gamma$ "tuning" leads to improved results for $\beta$-pinene and the helicenes and does not do too much harm in other cases.pl
dc.affiliationWydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiegopl
dc.contributor.authorSrebro-Hooper, Monika - 145415 pl
dc.contributor.authorAutschbach, Jochenpl
dc.date.accessioned2015-09-04T11:43:09Z
dc.date.available2015-09-04T11:43:09Z
dc.date.issued2012pl
dc.description.additionalNa publikacji autorka Srebro-Hooper Monika podpisana jako Srebro Monika.pl
dc.description.number1pl
dc.description.physical245-256pl
dc.description.points40pl
dc.description.volume8pl
dc.identifier.doi10.1021/ct200764gpl
dc.identifier.eissn1549-9626pl
dc.identifier.issn1549-9618pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/15349
dc.languageengpl
dc.language.containerengpl
dc.rightsDodaję tylko opis bibliograficzny*
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dc.subtypeArticlepl
dc.titleTuned range-separated time-dependent density functional theory applied to optical rotationpl
dc.title.journalJournal of Chemical Theory and Computationpl
dc.typeJournalArticlepl
dspace.entity.typePublication
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