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Shape resonances of Be- and Mg- investigated with the method of analytic continuation
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SYSNO ASEP 0498446 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Shape 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 number 052704 Source Title Physical Review A. - : American Physical Society - ISSN 2469-9926
Roč. 97, č. 5 (2018)Number of pages 6 s. Language eng - English Country US - United States Keywords self-consistent-field ; plus polarization formulation ; complex-coordinate method ; coupling-constant method ; low-energy-electron ; stabilization method Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GA18-02098S GA ČR - Czech Science Foundation (CSF) GA17-14200S GA ČR - Czech Science Foundation (CSF) Institutional support UFCH-W - RVO:61388955 UT WOS 000432019800010 EID SCOPUS 85046933692 DOI 10.1103/PhysRevA.97.052704 Annotation The 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2019
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