Modeling of photoabsorption spectra of small helium cluster cations through ab initio and semi-empirical approaches. A comparative study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F21%3A10248033" target="_blank" >RIV/61989100:27740/21:10248033 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0301010421001725?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0301010421001725?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.chemphys.2021.111261" target="_blank" >10.1016/j.chemphys.2021.111261</a>
Alternative languages
Result language
angličtina
Original language name
Modeling of photoabsorption spectra of small helium cluster cations through ab initio and semi-empirical approaches. A comparative study
Original language description
A comparative study has been performed to assess the reliability of a diatomics-in-molecules (DIM) representation of the potential energy surfaces in calculations of the photoabsorption spectra of selected charged helium clusters, He+N (N = 3, 4,10). Results of the computationally cheap DIM approach have been compared to data resulting from accurate ab initio methods (MRCI, EOM-CCSD) and extended basis sets (up to d-aug-cc-pVQZ). Both single-point calculations and averaged photoabsorption spectra calculations have been performed to observe the effect of approximations employed within the DIM approach. DIM predictions of photoabsorption spectra are in a fairly good agreement with the ab initio ones, which seems to indicate that the semi-empirical DIM approach is suitable for simulating larger ionic helium clusters for which more elaborate ab initio models are not practicable.
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Physics
ISSN
0301-0104
e-ISSN
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Volume of the periodical
549
Issue of the periodical within the volume
September
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
12
Pages from-to
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UT code for WoS article
000675897100008
EID of the result in the Scopus database
2-s2.0-85109525860