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Title: Relativistic configuration interaction calculation on the ground and excited states of iridium monoxide

We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit component. The lowest-lying state is calculated for Ω = 1/2, 3/2, 5/2, and 7/2 in order to clarify the ground state of IrO. Our calculation suggests that the ground state is of Ω = 1/2, which is highly mixed with {sup 4}Σ{sup −} and {sup 2}Π states in Λ − S notation. The two low-lying states 5/2 and 7/2 are nearly degenerate with the ground state and locate only 234 and 260 cm{sup −1} above, respectively. The equilibrium bond length 1.712 Å and the harmonic vibrational frequency 903 cm{sup −1} of the 5/2 state are close to the experimental measurement of 1.724 Å and 909 cm{sup −1}, which suggests that the 5/2 state should be the low-lying state that contributes to the experimental spectra. Moreover, the electronic states that give rise to the observed transition bands are assigned for Ω = 5/2 and 7/2 in terms of the obtained excited energies and oscillator strengths.
Authors:
 [1] ;  [2] ;  [3]
  1. Institute of Modern Physics, Northwest University, Xi’an, Shaanxi 710069 (China)
  2. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics,Chinese Academy of Sciences, P.O. Box 603, Beijing 100190 (China)
  3. School of Physics, Northwest University, Xi’an, Shaanxi 710069 (China)
Publication Date:
OSTI Identifier:
22416217
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 9; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BOND LENGTHS; CHEMICAL BONDS; CONFIGURATION INTERACTION; ELECTRONIC STRUCTURE; EQUILIBRIUM; EXCITED STATES; GROUND STATES; IRIDIUM; L-S COUPLING; OSCILLATOR STRENGTHS; RELATIVISTIC RANGE