Scaling-up VPT2: A feasible route to include anharmonic correction on large molecules.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F24%3A00582939" target="_blank" >RIV/61388963:_____/24:00582939 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.saa.2024.123969" target="_blank" >https://doi.org/10.1016/j.saa.2024.123969</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2024.123969" target="_blank" >10.1016/j.saa.2024.123969</a>
Alternative languages
Result language
angličtina
Original language name
Scaling-up VPT2: A feasible route to include anharmonic correction on large molecules.
Original language description
Vibrational analysis plays a crucial role in the investigation of molecular systems. Though methodologies like second-order vibrational perturbation theory (VPT2) have paved the way to more accurate simulations, the computational cost remains a difficult barrier to overcome when the molecular size increases. Building upon recent advances in the identification of resonances, we propose an approach making anharmonic simulations possible for large-size systems, typically unreachable by standard means. This relies on the fact that, often, only portions of the whole spectra are of actual interest. Therefore, the anharmonic corrections can be included selectively on subsets of normal modes directly related to the regions of interest. Starting from the VPT2 equations, we evaluate rigorously and systematically the impact of the truncated anharmonic treatment onto simulations. The limit and feasibility of the reduced-dimensionality approach are detailed, starting on a smaller model system. The methodology is then challenged on the IR absorption and vibrational circular dichroism spectra of an organometallic complex in three different spectral ranges.
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
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
ISSN
1386-1425
e-ISSN
1873-3557
Volume of the periodical
311
Issue of the periodical within the volume
April
Country of publishing house
GB - UNITED KINGDOM
Number of pages
18
Pages from-to
123969
UT code for WoS article
001180684900001
EID of the result in the Scopus database
2-s2.0-85184151088