Počet záznamů: 1  

Gaussian basis sets for highly excited and resonance states of helium

  1. 1.
    0395903 - ÚFCH JH 2014 RIV US eng J - Článek v odborném periodiku
    Kaprálová-Žďánská, Petra Ruth - Šmydke, Jan
    Gaussian basis sets for highly excited and resonance states of helium.
    Journal of Chemical Physics. Roč. 138, č. 2 (2013), s. 024105. ISSN 0021-9606. E-ISSN 1089-7690
    Grant CEP: GA ČR GAP205/11/0571; GA AV ČR IAAX00100903
    Institucionální podpora: RVO:61388955
    Klíčová slova: RYDBERG STATES * PHASE-SPACE * He
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.122, rok: 2013

    A consistent method for optimizing Gaussian primitives for Rydberg and multiply excited helium states is designed. A novel series for the "exponentially tempered Gaussians" is introduced, which is markedly more efficient than the commonly used series of even tempered Gaussians. The optimization is made computationally feasible due to an approximate calculation of excited states using the effective one-electron Hamiltonian that is defined as Fockian from which the redundant Coulomb and exchange terms are dropped. Finally, ExTG5G and ExTG7F Gaussian basis sets are proposed. They enable calculations of the helium spectrum all the way from the ground state up to the (5, 4)(5) S-1(e) and (6, 5)(7) S-1(e) doubly excited resonances, respectively, mostly in the spectroscopic accuracy of 1 cm(-1). (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4772468]
    Trvalý link: http://hdl.handle.net/11104/0223819

     
     
Počet záznamů: 1  

  Tyto stránky využívají soubory cookies, které usnadňují jejich prohlížení. Další informace o tom jak používáme cookies.