Singlet L-a and L-b Bands for N-Acenes (N = 2-7): A CASSCF/CASPT2 Study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F17%3A00479628" target="_blank" >RIV/61388963:_____/17:00479628 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15310/17:73584870
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jctc.7b00302" target="_blank" >http://dx.doi.org/10.1021/acs.jctc.7b00302</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.7b00302" target="_blank" >10.1021/acs.jctc.7b00302</a>

Result language
angličtina
Original language name
Singlet L-a and L-b Bands for N-Acenes (N = 2-7): A CASSCF/CASPT2 Study
Original language description
In this work CASPT2 calculations of polyacenes (from naphthalene to heptacene) were performed to find a methodology suitable for calculations of the absorption spectra, in particular of the La (B-2u state) and L-b (B-3u state) bands, of more extended systems. The effect of the extension of the active space and of freezing a orbitals was investigated. The MCSCF excitation energy of the B-2u state is not sensitive to the size of the active space used. However, the CASPT2 results depend strongly on the amount of a orbitals frozen reflecting the ionic character of the B-2u state. On the other hand, the excitation energies of the B-3u state are much more sensitive to the size of the active space used in the calculations reflecting its multiconfigurational character. We found a good agreement with experimental data for both bands by including 14 electrons in 14 pi orbitals in the active space followed by the CASPT2(14,14) perturbation scheme in which both sigma and pi orbitals are included.
Czech name
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Czech description
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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

Project
<a href="/en/project/GA16-16959S" target="_blank" >GA16-16959S: Theoretical Description of the Excited states of Covalently and Non-covalently Functionalized Graphenes</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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