The permanent dipole moment of TiN and the nuclear magnetic hyperfine structure in its X 2Σ+ and A 2Π electronic states

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Abstract
The permanent dipole moment of TiN in its X 2Σ+ and A 2Σ states has been determined from the complete resolution of the first‐ and second‐order Stark splitting of the Q21(1.5)+R2(0.5) line of the (0,0) band of the A 2Π–X 2Σ+ system. Values of 3.56±0.05 D (2σ) and 4.63±0.04 D (2σ) have been derived for the X and A states respectively, from least‐squares fits to plots of Stark splitting vs electric field strength. Electric fields up to 12 kV/cm have been employed avoiding voltage breakdown. The zero‐field spectrum shows resolution of the nuclear magnetic hyperfine structure of the 47TiN and 49TiN isotopes. This hyperfine structure is that of the ground X 2Σ+ state only and is shown to follow closely the coupling case bβS. The value of the Fermi contact parameter is −570 MHz which implies a 4s occupation of the 9σ molecular orbital (MO) of 72%. The results are compared with calculated and available experimental values for early first‐row transition metal oxides and nitrides.