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Title: Spectroscopic and theoretical studies of the low-lying states of BaO{sup +}

The BaO{sup +} cation is of interest from the perspectives of electronic structure and the potential for cooling to ultra-cold temperatures. Spectroscopic data for the ion have been obtained using a two-color photoionization technique. The ionization energy for BaO was found to be 6.8123(3) eV. The ground state of BaO{sup +} was identified as X{sup 2}Σ{sup +}, and both vibrational and rotational constants were determined. Vibrationally resolved spectra were recorded for A{sup 2}Π, the first electronically excited state. These data yielded the term energy, vibrational frequency, and the spin-orbit interaction constant. Relativistic electronic structure calculations were carried out using multi-reference configuration interaction (MRCI), coupled cluster and density functional theory methods. Transition moments for the pure vibrational and A{sup 2}Π-X{sup 2}Σ{sup +} transitions were predicted using the MRCI method.
Authors:
; ;  [1]
  1. Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)
Publication Date:
OSTI Identifier:
22493455
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTROSCOPY; BARIUM OXIDES; CATIONS; CONFIGURATION INTERACTION; COOLING; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; EV RANGE; EXCITED STATES; GROUND STATES; L-S COUPLING; MOLECULAR IONS; PHOTOIONIZATION; RELATIVISTIC RANGE; ROTATIONAL STATES; VIBRATIONAL STATES