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Adiabatic potential-energy curves of long-range Rydberg molecules: Two-electron R -matrix approach

  1. 1.
    0455795 - UFCH-W 2017 RIV CZ eng J - Článek v odborném periodiku
    Tarana, Michal - Čurík, Roman
    Adiabatic potential-energy curves of long-range Rydberg molecules: Two-electron R -matrix approach.
    Physical Review. A. Roč. 93, č. 1 (2016), 012515. ISSN 0556-2791
    Grant CEP: GA ČR(CZ) GP14-15989P
    Institucionální podpora: RVO:61388955
    Klíčová slova: adiabatic-potential-energy curves * Rydberg molecules * theoretical chemistry
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie

    We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a model potential of the atomic cores. Only diatomic molecules are considered. The method is based on a two-electron R -matrix approach inside a sphere centered on one of the atoms. The wave function is then connected to a Coulomb region outside the sphere via a multichannel version of the Coulomb Green's function. This approach is put into a test by its application to a study of Rydberg states of the hydrogen molecule for internuclear distances R from 20 to 400 bohrs and energies corresponding to n from 3 to 22. The results are compared with previous quantum chemical calculations (lower quantum numbers n ) and computations based on contact-potential models (higher quantum numbers n ).

    Trvalý link: http://hdl.handle.net/11104/0256431
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