Characterization of gas-phase thorium nitride

Properties of gas-phase thorium nitride, ThN, have been experimentally determined from a combined optical and microwave spectroscopic study. An intense band near 555 nm has been assigned as the [18.0]1.5-X ² Σ ⁺ (0,0) transition and recorded at high resolution in the presence of static electric and magnetic fields. The observed optical Stark shifts were analyzed to determine permanent electric dipole moments, μ→el for the [18.0]1.5 and X ² Σ ⁺ states of 4.38 ± 0.02D and 5.11 ± 0.09D, respectively. Zeeman shifts were used to determine the magnetic g-factors. The pure rotational spectrum was recorded using a separated field optical pump/probe microwave repopulation scheme and analyzed to determine the bond length and ¹⁴ N magnetic hyperfine and nuclear electric quadrupole parameters. A molecular orbital correlation diagram and ligand field electronic structure models are used to provide a qualitative interpretation of the electronic state ordering, magneto- and electro-static properties, and hyperfine interactions. Electronic structure calculations for the X ² Σ ⁺ state were performed, and results were compared with observations. Observed trends in μ→el for the ThX (X = N, S, O, F, and Cl) series are discussed.