Resonances in Electron Scattering on Benzisoxazole
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F25%3A00643233" target="_blank" >RIV/61388955:_____/25:00643233 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jpca.5c07380" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpca.5c07380</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.5c07380" target="_blank" >10.1021/acs.jpca.5c07380</a>
Alternative languages
Result language
angličtina
Original language name
Resonances in Electron Scattering on Benzisoxazole
Original language description
Electron energy loss spectra (EELS) of benzisoxazole reveal signatures of anionic resonances in the vicinity of 1.2 and 2.2 eV incident electron energies. Another low-energy resonance is likely present just below 0.5 eV, but its contributions are difficult to discern definitively because of the overlap with intense near-threshold scattering and thermionic emission features. The observed resonances decay via two competing mechanisms: the excitation of specific vibrational modes and emission of low-energy electrons following statistical thermalization of resonance energy among unspecific vibrations. The thermionic pathway is likely mediated and amplified by vibronic couplings between the resonance states and the weakly bound dipole-bound anion supported by the 3.2 D dipole moment of benzisoxazole. The existence of the stable dipole-bound and metastable pi* resonance states is confirmed by equation-of-motion coupled-cluster theory calculations. The non-Hermitian theory using a complex absorbing potential to stabilize the temporary-anion states predicts three such states in benzisoxazole below 3 eV. These states are assigned to the observed experimental features and described as pi 1 *, pi 2 *, and pi 3 * scattering resonances. Additional structureless features in the 3-6 eV range observed in the EELS excitation curves for some vibrations are tentatively ascribed to several additional resonances predicted in that range. The existence of the dipole-bound anion state and its role in resonance decay dynamics set benzisoxazole sharply apart from its isomer benzoxazole.
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
<a href="/en/project/GA24-11166S" target="_blank" >GA24-11166S: Study of vibronic coupling in electronic resonances through 2D EELS</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 Physical Chemistry A
ISSN
1089-5639
e-ISSN
1520-5215
Volume of the periodical
129
Issue of the periodical within the volume
50
Country of publishing house
US - UNITED STATES
Number of pages
13
Pages from-to
11637-11649
UT code for WoS article
001630205000001
EID of the result in the Scopus database
2-s2.0-105025207222