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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23845
|2 doi
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|a pubmed24n0820.xml
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|a eng
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|a Štěpánek, Petr
|e verfasserin
|4 aut
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|a Origin-independent sum over states simulations of magnetic and electronic circular dichroism spectra via the localized orbital/local origin method
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|c 2015
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 11.05.2015
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|a Date Revised 10.03.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2015 Wiley Periodicals, Inc.
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|a Although electronic and magnetic circular dichroism (ECD, MCD) spectra reveal valuable details about molecular geometry and electronic structure, quantum-chemical simulations significantly facilitate their interpretation. However, the simulated results may depend on the choice of coordinate origin. Previously (Štěpánek and Bouř, J. Comput. Chem. 2013, 34, 1531), the sum-over-states (SOS) methodology was found useful for efficient MCD computations. Approximate wave functions were "resolved" using time-dependent density functional theory, and the origin-dependence was avoided by placing the origin to the center of mass of the investigated molecule. In this study, a more elegant way is proposed, based on the localized orbital/local origin (LORG) formalism, and a similar approach is also applied to generate ECD intensities. The LORG-like approach yields fully origin-independent ECD and MCD spectra. The results thus indicate that the computationally relatively cheap SOS simulations open a new way of modeling molecular properties, including those involving the origin-dependent magnetic dipole moment operator
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|a Journal Article
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|a density functional theory
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|a electronic circular dichroism
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|a magnetic circular dichroism
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| 650 |
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|a origin-dependence
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| 700 |
1 |
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|a Bouř, Petr
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 36(2015), 10 vom: 15. Apr., Seite 723-30
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:36
|g year:2015
|g number:10
|g day:15
|g month:04
|g pages:723-30
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|u http://dx.doi.org/10.1002/jcc.23845
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