Fitting-free construction of nonlocal resonance models for nuclear dynamics of electron-molecule collisions
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F24%3A10491467" target="_blank" >RIV/00216208:11320/24:10491467 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=Q1DLkBP4QH" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=Q1DLkBP4QH</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevA.109.052817" target="_blank" >10.1103/PhysRevA.109.052817</a>
Alternative languages
Result language
angličtina
Original language name
Fitting-free construction of nonlocal resonance models for nuclear dynamics of electron-molecule collisions
Original language description
The nonlocal resonance models for nuclear dynamics of low-energy electron-molecule collisions are usually constructed by fitting necessary quantities to the potential energy curves (surfaces) and the eigenphase sums obtained from fixed-nuclei quantum chemistry and scattering calculations. Moreover, the fitting functions have to be chosen in such a way to be able to evaluate the Hilbert transform, which appears in the nonlocal potential, in a closed form. This procedure can be rather elaborate for polyatomic molecules when more than one degree of freedom for nuclear motion is considered. In this paper we propose an alternative, fitting-free way of constructing these models directly from the fixed-nuclei level-shift function that is completely determined by the choice of the discrete state defining the nonlocal resonance model. The Hilbert transform is evaluated numerically using the fast Fourier transform. Using the numerically solvable two-dimensional model of resonant electron-molecule collisions, we demonstrate that the results of nonlocal models constructed using the proposed approach agree with the exact ones up to contributions from background scattering, which can often be neglected for inelastic processes. For completeness, we also compare the results of the proposed method with the usual fitting approach, showing that the proposed fitting-free method of construction of the nonlocal resonance models is more reliable and accurate.
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
10300 - Physical sciences
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
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
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
Physical review A
ISSN
2469-9926
e-ISSN
2469-9934
Volume of the periodical
109
Issue of the periodical within the volume
5
Country of publishing house
US - UNITED STATES
Number of pages
15
Pages from-to
052817
UT code for WoS article
001237202800012
EID of the result in the Scopus database
2-s2.0-85193278025