Adaptive excitation frequencies in simulations of resonance Raman spectra
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F25%3A00637827" target="_blank" >RIV/61388963:_____/25:00637827 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1063/5.0274585" target="_blank" >https://doi.org/10.1063/5.0274585</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0274585" target="_blank" >10.1063/5.0274585</a>
Alternative languages
Result language
angličtina
Original language name
Adaptive excitation frequencies in simulations of resonance Raman spectra
Original language description
Within the Born-Oppenheimer approximation, differences of the vibrational energies are often neglected compared to the electronic ones. This leads to the Placzek approximation and the coupled-perturbed methodology, where the transition polarizabilities needed to simulate Raman spectra are calculated at an incident frequency. Within this approximation, the frequency change of the outgoing radiation is neglected, which has a little effect on the simulation of Raman and Raman optical activity spectra in the far from resonance limit. For resonance and pre-resonance, when the incident frequency is close to the energy of an electronic transition, significant error may arise. We analyze this problem and suggest a partial solution through a modification of the polarizability expressions to include a dependence on the vibrational frequencies. For model cobalt complexes, this improved formulation leads to a significant improvement of the spectral patterns.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA25-15726S" target="_blank" >GA25-15726S: Exploration of new forms of Raman optical activity</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
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 Chemical Physics
ISSN
0021-9606
e-ISSN
1089-7690
Volume of the periodical
163
Issue of the periodical within the volume
3
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
034118
UT code for WoS article
001571795300002
EID of the result in the Scopus database
2-s2.0-105011394251