Rotational and hyperfine structure in the [17.6]2.5–X2.5 and [23.3]2.5–X2.5 transitions of iridium monoxide, IrO

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

“…As can be seen in Table I . Therefore, the 5/2 state in our calculation should be the low-lying state that contributes to the experimental spectra observed by Pang et al and Adam et al 7 . The strongly relativistic effect leads the electronic states of IrO could only be identified by their Ω values, not by λ value.…”

“…The harmonic vibrational frequency 903 cm −1 agrees well with the experimental value of 909 cm −1 obtained by Pang and co-workers 6 . Therefore, the 5/2 state in our calculation should be the low-lying state that contributes to the experimental spectra observed by Pang et al and Adam et al 7 .…”

“…Inspired by the serious discrepancy between the theoretical and experimental studies, Adam et al have re-examined spectra of IrO via high resolution LiF experiments 7 . Two transitions [17.5]2.5 − X2.5 and [23.3]2.5 − X2.5 are fully resolved and the ground state is verified to have spin-orbit component Ω value of 5/2 7 . These researchers proposed that the 2 ∆ 5/2 state may interact with 4 ∆ 5/2 strongly and push the later below the 4 ∆ 7/2 state 7 .…”

Hyperfine Interactions and Electric Dipole Moments in the [16.0]1.5(v = 6), [16.0]3.5(v = 7), and X2Δ5/2 States of Iridium Monosilicide, IrSi

“…No electric dipole moments or hyperfine interaction parameters were predicted or measured. High-resolution spectroscopic investigation of other gas-phase iridium containing molecules are limited to IrC, , IrN, , IrO, , and IrF − with the μ el values determined for IrC (X 2 Δ 5/2 ), IrN (X 1 Σ + ) and IrF (X 3 Φ 4 ) to be 1.60(7), 1.66(1), and 2.82(6) D, respectively. In addition to the recent combined experimental and computation study, there are two other theoretical predictions for IrSi. , Han performed density functional theory (DFT) calculations using unrestricted (U) B3LYP exchange-correlation potential and an effective core potential LanL2DZ basis set.…”