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

Result code in 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>
Alternative codes found
RIV/61388963:_____/15:00444851
Result on the web
<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>

Result language
angličtina
Original language name
Transfer of Frequency-Dependent Polarizabilities: A Tool To Simulate Absorption and Circular Dichroism Molecular Spectra
Original language description
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
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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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

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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