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

0455795 - ÚFCH JH 2017 RIV US 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), s. 012515. ISSN 1050-2947
Grant CEP: GA ČR(CZ) GP14-15989P
Institucionální podpora: RVO:61388955
Klíčová slova: adiabatic-potential-energy curves * Rydberg molecules * theoretical chemistry
Obor OECD: Physical chemistry
Impakt faktor: 2.808, rok: 2014
Způsob publikování: Omezený přístup

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