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Statements

Subject Item
n2:RIV%2F00216208%3A11320%2F13%3A10189610%21RIV14-MSM-11320___
rdf:type
n6:Vysledek skos:Concept
rdfs:seeAlso
http://dx.doi.org/10.1002/jcc.23277
dcterms: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.
dcterms:title
Computation of magnetic circular dichroism by sum-over-states summations Computation of magnetic circular dichroism by sum-over-states summations
skos:prefLabel
Computation of magnetic circular dichroism by sum-over-states summations Computation of magnetic circular dichroism by sum-over-states summations
skos:notation
RIV/00216208:11320/13:10189610!RIV14-MSM-11320___
n6:predkladatel
n20:orjk%3A11320
n3:aktivita
n11:S n11:P n11:I
n3:aktivity
I, P(GA13-03978S), P(GAP208/11/0105), P(LH11033), S
n3:cisloPeriodika
18
n3:dodaniDat
n10:2014
n3:domaciTvurceVysledku
n18:9972218
n3:druhVysledku
n16:J
n3:duvernostUdaju
n17:S
n3:entitaPredkladatele
n12:predkladatel
n3:idSjednocenehoVysledku
66553
n3:idVysledku
RIV/00216208:11320/13:10189610
n3:jazykVysledku
n7:eng
n3:klicovaSlova
origin dependence; magnetic circular dichroism; spectroscopy; sum over states; density functional theory; time-dependent
n3:klicoveSlovo
n4:sum%20over%20states n4:spectroscopy n4:magnetic%20circular%20dichroism n4:time-dependent n4:origin%20dependence n4:density%20functional%20theory
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[3F3987A75D7E]
n3:nazevZdroje
Journal of Computational Chemistry
n3:obor
n21:BO
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
2
n3:projekt
n15:GAP208%2F11%2F0105 n15:LH11033 n15:GA13-03978S
n3:rokUplatneniVysledku
n10:2013
n3:svazekPeriodika
34
n3:tvurceVysledku
Štěpánek, Petr Bouř, Petr
n3:wos
000320177700002
s:issn
0192-8651
s:numberOfPages
9
n19:doi
10.1002/jcc.23277
n13:organizacniJednotka
11320