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

Bibliographic description

punktacja MNiSW [2012 A]: 40

title:	Tuned range-separated time-dependent density functional theory applied to optical rotation
author:	Srebro-Hooper Monika , Autschbach Jochen
journal title:	Journal of Chemical Theory and Computation
volume:	8
issue:	1
date of publication :	2012
pages:	245-256
ISSN:	1549-9618
eISSN:	1549-9626
DOI:	10.1021/ct200764g
notes:	Na publikacji autorka Srebro-Hooper Monika podpisana jako Srebro Monika.
language:	English
journal language:	English
abstract in English:	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.
departmental parameterization:	40
affiliation:	Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
type:	journal article
subtype:	academic paper

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