About: Computation of magnetic circular dichroism by sum-over-states summations

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1002/jcc.23277
Description	Magnetic circular dichroism (MCD) spectroscopy has been established as a convenient method to study electronic structure, in particular for small symmetric organic molecules. Newer applications on more complex systems are additionally stimulated by the latest availability of precise quantum-chemical techniques for the spectral simulations. In this work, a sum over states (SOS) summation is reexamined as an alternative to the derivative techniques for the MCD modeling. Unlike in previous works, the excited electronic states are calculated by the time-dependent density functional theory (TDDFT). A gradient formulation of the MCD intensities is also proposed, less dependent on the origin choice than the standard expressions. The dependencies of the results on the basis set, number of electronic states, and coordinate origin are tested on model examples, including large symmetric molecules with degenerate electronic states. The results suggest that the SOS/TDDFT approach is a viable and accurate technique for spectral simulation. It may even considerably reduce the computational time, if compared with the traditional MCD computational procedures based on the response theory. (c) 2013 Wiley Periodicals, Inc. Magnetic circular dichroism (MCD) spectroscopy has been established as a convenient method to study electronic structure, in particular for small symmetric organic molecules. Newer applications on more complex systems are additionally stimulated by the latest availability of precise quantum-chemical techniques for the spectral simulations. In this work, a sum over states (SOS) summation is reexamined as an alternative to the derivative techniques for the MCD modeling. Unlike in previous works, the excited electronic states are calculated by the time-dependent density functional theory (TDDFT). A gradient formulation of the MCD intensities is also proposed, less dependent on the origin choice than the standard expressions. The dependencies of the results on the basis set, number of electronic states, and coordinate origin are tested on model examples, including large symmetric molecules with degenerate electronic states. The results suggest that the SOS/TDDFT approach is a viable and accurate technique for spectral simulation. It may even considerably reduce the computational time, if compared with the traditional MCD computational procedures based on the response theory. (c) 2013 Wiley Periodicals, Inc. (en)
Title	Computation of magnetic circular dichroism by sum-over-states summations Computation of magnetic circular dichroism by sum-over-states summations (en)
skos:prefLabel	Computation of magnetic circular dichroism by sum-over-states summations Computation of magnetic circular dichroism by sum-over-states summations (en)
skos:notation	RIV/00216208:11320/13:10189610!RIV14-MSM-11320___
http://linked.open...avai/riv/aktivita	I P S
http://linked.open...avai/riv/aktivity	I, P(GA13-03978S), P(GAP208/11/0105), P(LH11033), S
http://linked.open...iv/cisloPeriodika	18
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Štěpánek, Petr
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Karlova v Praze / Matematicko-fyzikální fakulta
http://linked.open...dnocenehoVysledku	66553
http://linked.open...ai/riv/idVysledku	RIV/00216208:11320/13:10189610
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	origin dependence; magnetic circular dichroism; spectroscopy; sum over states; density functional theory; time-dependent (en)
http://linked.open.../riv/klicoveSlovo	magnetic circular dichroism origin dependence sum over states time-dependent spectroscopy density functional theory
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[3F3987A75D7E]
http://linked.open...i/riv/nazevZdroje	Journal of Computational Chemistry
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Magnetic circular dichroism as an analytical tool for fullerenes and carbon nanostructures Expanding the Optical Activity Method to the Realm of Biomolecules Development of spectroscopic methods for structural studies of biomolecules
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	34
http://linked.open...iv/tvurceVysledku	Bouř, Petr Štěpánek, Petr
http://linked.open...ain/vavai/riv/wos	000320177700002
issn	0192-8651
number of pages	9 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/jcc.23277
http://localhost/t...ganizacniJednotka	11320

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