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Ab initio electronic structure of the Sr2 + molecular ion

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dc.abstract.enMolecular ions formed in cold hybrid ion atom experiments may find interesting applications ranging from precision measurements to controlled chemical reactions. Here, we investigate the electronic structure of the Sr+ 2 molecular ion, which may be produced by photoassociation of laser-cooled Sr+ ions immersed in an ultracold gas of Sr atoms or by ionization of ultracold Sr2 molecules. Using ab initio electronic structure methods, such as the coupled cluster and configuration interaction ones with small-core relativistic energy-consistent pseudopotentials and large Gaussian basis sets, we calculate potential energy curves for the ground and 41 excited electronic states, and electric dipole transition moments between them.We show that alkaline-earth molecular ions, despite their apparently simple structure with only three valence electrons, are challenging for state-of-The-Art quantum chemistry methods due to their multireference nature and high density of states. Finally, we calculate and analyze Franck Condon factors governing the photoionization of ground-state Sr2 molecules into 2+ u and 2+ g states of Sr+ 2 molecular ions. The present results may be useful for studying and guiding the formation and spectroscopy of cold Sr+ 2 molecular ions.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorŚmiałkowski, Michał
dc.contributor.authorKorona, Tatiana
dc.contributor.authorTomza, Michał
dc.date.accessioned2024-01-24T15:36:56Z
dc.date.available2024-01-24T15:36:56Z
dc.date.copyright2020-06-04
dc.date.issued2020
dc.description.accesstimeAT_PUBLICATION
dc.description.financePublikacja bezkosztowa
dc.description.number13
dc.description.versionFINAL_PUBLISHED
dc.description.volume53
dc.identifier.doi10.1088/1361-6455/AB84C53W
dc.identifier.issn0953-4075
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/100144
dc.identifier.weblinkhttps://iopscience.iop.org/article/10.1088/1361-6455/ab84c53w/pdf
dc.languageeng
dc.pbn.affiliationphysical sciences
dc.relation.ispartofJournal of Physics B: Atomic, Molecular and Optical Physics
dc.relation.pages135303
dc.rightsCC-BY
dc.sciencecloudnosend
dc.subject.encold molecular ions
dc.subject.enelectronic structure
dc.subject.enexcited electronic states
dc.subject.enion-Atom mixtures
dc.subject.enphotoionization
dc.subject.enSr+ 2
dc.titleAb initio electronic structure of the Sr2 + molecular ion
dc.typeJournalArticle
dspace.entity.typePublication