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Adiabatic potential-energy curves of long-range Rydberg molecules: Two-electron R -matrix approach
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SYSNO ASEP 0455795 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Adiabatic potential-energy curves of long-range Rydberg molecules: Two-electron R -matrix approach Author(s) Tarana, Michal (UFCH-W) ORCID
Čurík, Roman (UFCH-W) RID, ORCIDSource Title Physical Review. A. - : American Physical Society - ISSN 1050-2947
Roč. 93, č. 1 (2016), s. 012515Number of pages 16 s. Language eng - English Country US - United States Keywords adiabatic-potential-energy curves ; Rydberg molecules ; theoretical chemistry Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GP14-15989P GA ČR - Czech Science Foundation (CSF) Method of publishing Limited access Institutional support UFCH-W - RVO:61388955 UT WOS 000368474800005 EID SCOPUS 84955447849 DOI 10.1103/PhysRevA.93.012515 Annotation 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 ).
Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2017 Electronic address http://hdl.handle.net/11104/0256431
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