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Shape resonances of Be- and Mg- investigated with the method of analytic continuation

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    SYSNO ASEP0498446
    Document TypeJ - Journal Article
    R&D Document TypeJournal Article
    Subsidiary JČlánek ve WOS
    TitleShape resonances of Be- and Mg- investigated with the method of analytic continuation
    Author(s) Čurík, Roman (UFCH-W) RID, ORCID
    Paidarová, Ivana (UFCH-W) RID, ORCID
    Horáček, J. (CZ)
    Article number052704
    Source TitlePhysical Review A. - : American Physical Society - ISSN 2469-9926
    Roč. 97, č. 5 (2018)
    Number of pages6 s.
    Languageeng - English
    CountryUS - United States
    Keywordsself-consistent-field ; plus polarization formulation ; complex-coordinate method ; coupling-constant method ; low-energy-electron ; stabilization method
    Subject RIVCF - Physical ; Theoretical Chemistry
    OECD categoryPhysical chemistry
    R&D ProjectsGA18-02098S GA ČR - Czech Science Foundation (CSF)
    GA17-14200S GA ČR - Czech Science Foundation (CSF)
    Institutional supportUFCH-W - RVO:61388955
    UT WOS000432019800010
    EID SCOPUS85046933692
    DOI10.1103/PhysRevA.97.052704
    AnnotationThe regularized method of analytic continuation is used to study the low-energy negative-ion states of beryllium (configuration 2s(2)epsilon p P-2) and magnesium (configuration 3s(2)epsilon p P-2) atoms. The method applies an additional perturbation potential and requires only routine bound-state multi-electron quantum calculations. Such computations are accessible by most of the free or commercial quantum chemistry software available for atoms and molecules. The perturbation potential is implemented as a spherical Gaussian function with a fixed width. Stability of the analytic continuation technique with respect to the width and with respect to the input range of electron affinities is studied in detail. The computed resonance parameters E-r = 0.282 eV, Gamma = 0.316 eV for the 2p state of Be- and E-r = 0.188 eV, Gamma = 0.167 for the 3p state of Mg- agree well with the best results obtained by much more elaborate and computationally demanding present-day methods.
    WorkplaceJ. Heyrovsky Institute of Physical Chemistry
    ContactMichaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
    Year of Publishing2019
Number of the records: 1  

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