Repozytorium Uniwersytetu Jagiellońskiego

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

Tuned range-separated time-dependent density functional ...

Metadane (Dublin Core) Srebro-Hooper, Monika [SAP13036569] pl Autschbach, Jochen pl 2015-09-04T11:43:09Z 2015-09-04T11:43:09Z 2012 pl
dc.identifier.issn 1549-9618 pl
dc.language eng pl
dc.title Tuned range-separated time-dependent density functional theory applied to optical rotation pl
dc.type JournalArticle pl
dc.description.physical 245-256 pl
dc.description.additional Na publikacji autorka Srebro-Hooper Monika podpisana jako Srebro Monika. pl
dc.abstract.en For range-separated hybrid density functionals, the consequences of using system-speci fi c range-separation parameters ( γ ) in calculations of optical rotations (ORs) are investigated. Computed ORs at three wavelengths are reported for methyloxirane, norbornenone, β -pinene, [6]helicene, [7]helicene, and two derivatives of [6]helicene. The γ parameters are adjusted such that Kohn Sham density functional calculations satisfy the condition ε HOMO ( N ) = IP. For β -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 γ “ tuning ” leads to improved results for β -pinene and the helicenes and does not do too much harm in other cases. pl
dc.description.volume 8 pl
dc.description.number 1 pl
dc.description.points 40 pl
dc.identifier.doi 10.1021/ct200764g pl
dc.identifier.eissn 1549-9626 pl
dc.title.journal Journal of Chemical Theory and Computation pl
dc.language.container eng pl
dc.affiliation Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego pl
dc.subtype Article pl
.pointsMNiSW [2012 A]: 40

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