Computation of magnetic circular dichroism by sum-over-states summations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F13%3A10189610" target="_blank" >RIV/00216208:11320/13:10189610 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/13:00394195
Result on the web
<a href="http://dx.doi.org/10.1002/jcc.23277" target="_blank" >http://dx.doi.org/10.1002/jcc.23277</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/jcc.23277" target="_blank" >10.1002/jcc.23277</a>
Alternative languages
Result language
angličtina
Original language name
Computation of magnetic circular dichroism by sum-over-states summations
Original language 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 ac
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Computational Chemistry
ISSN
0192-8651
e-ISSN
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Volume of the periodical
34
Issue of the periodical within the volume
18
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
1531-1539
UT code for WoS article
000320177700002
EID of the result in the Scopus database
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