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

Result description

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 ).n

Keywords

adiabatic-potential-energy curvesRydberg moleculestheoretical chemistry

The result's identifiers

Alternative languages

  • Result language

    angličtina

  • Original language name

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

  • Original language description

    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 ).n

  • Czech name

  • Czech description

Classification

  • Type

    Jimp - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

Others

  • Publication year

    2016

  • 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

    1050-2947

  • e-ISSN

  • Volume of the periodical

    93

  • Issue of the periodical within the volume

    1

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    16

  • Pages from-to

    012515

  • UT code for WoS article

    000368474800005

  • EID of the result in the Scopus database

    2-s2.0-84955447849

Basic information

Result type

Jimp - Article in a specialist periodical, which is included in the Web of Science database

Jimp

OECD FORD

Physical chemistry

Year of implementation

2016