Transfer of Frequency-Dependent Polarizabilities: A Tool To Simulate Absorption and Circular Dichroism Molecular Spectra

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F15%3A10296708" target="_blank" >RIV/00216208:11310/15:10296708 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/15:00444851

Výsledek na webu

<a href="http://dx.doi.org/10.1021/acs.jctc.5b00136" target="_blank" >http://dx.doi.org/10.1021/acs.jctc.5b00136</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jctc.5b00136" target="_blank" >10.1021/acs.jctc.5b00136</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Transfer of Frequency-Dependent Polarizabilities: A Tool To Simulate Absorption and Circular Dichroism Molecular Spectra

Popis výsledku v původním jazyce

Absorption and circular dichroism spectra reveal important information about molecular geometry and electronic structure. For large molecules, however, spectral shapes cannot be computed directly. In the past, transition dipole coupling (TDC) and relatedtheories were proposed as simplified ways of calculating the spectral responses of large systems. In the present study, an alternative approach better reflecting the chemical structure is explored. It is based on the transfer of complex frequency-dependent polarizabilities (TFDP) of molecular fragments. The electric dipoleelectric dipole, electric dipoleelectric quadrupole, and electric dipolemagnetic dipole polarizabilities are obtained separately for individual chromophores and then transferred to alarger system composed of them. Time-dependent density functional theory and the sum over states methodology were employed to obtain the polarizability tensors of N-methylacetamide, and porphyrin molecules were chosen for a numerical test

Název v anglickém jazyce

Transfer of Frequency-Dependent Polarizabilities: A Tool To Simulate Absorption and Circular Dichroism Molecular Spectra

Popis výsledku anglicky

Absorption and circular dichroism spectra reveal important information about molecular geometry and electronic structure. For large molecules, however, spectral shapes cannot be computed directly. In the past, transition dipole coupling (TDC) and relatedtheories were proposed as simplified ways of calculating the spectral responses of large systems. In the present study, an alternative approach better reflecting the chemical structure is explored. It is based on the transfer of complex frequency-dependent polarizabilities (TFDP) of molecular fragments. The electric dipoleelectric dipole, electric dipoleelectric quadrupole, and electric dipolemagnetic dipole polarizabilities are obtained separately for individual chromophores and then transferred to alarger system composed of them. Time-dependent density functional theory and the sum over states methodology were employed to obtain the polarizability tensors of N-methylacetamide, and porphyrin molecules were chosen for a numerical test

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

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

2015

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

—

Svazek periodika

11

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

2210-2220

Kód UT WoS článku

000354578900023

EID výsledku v databázi Scopus

2-s2.0-84929359126