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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388963:_____/13:00394195

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Computational Chemistry

ISSN

0192-8651

e-ISSN

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Svazek periodika

34

Číslo periodika v rámci svazku

18

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

1531-1539

Kód UT WoS článku

000320177700002

EID výsledku v databázi Scopus

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