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

The Journal of Chemical Physics
Bingbing SuoHuixian Han

Abstract

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 (4)Σ(-) and (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(-1) above, respectively. The equilibrium bond length 1.712 Å and the harmonic vibrational frequency 903 cm(-1) of the 5/2 state are close to the experimental measurement of 1.724 Å and 909 cm(-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.

References

Feb 23, 2007·The Journal of Chemical Physics·Miroslav Ilias, Trond Saue
Jul 24, 2008·The Journal of Chemical Physics·Jørn ThyssenHans Jørgen Aa Jensen
Mar 12, 2009·The Journal of Chemical Physics·Bingbing SuoZhenyi Wen
Sep 12, 2012·The Journal of Physical Chemistry. a·H F PangA S-C Cheung

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Citations

May 24, 2018·The Journal of Physical Chemistry. a·Bingbing SuoYibo Lei

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