PURE ROTATIONAL SPECTRUM AND STRUCTURE OF ZIRCONIUM DIOXIDE

Author Institution: National Institute of Standards and Technology, Optical Technology Division; National Institute of Standards and Technology, Physical and Chemical Properties DivisionThe pure rotational spectrum of the asymmetric top $ZrO_{2}$ has been collected using a Fourier transform microwave spectrometer that employed a laser ablation molecular beam source. Four rotational transitions for each of five $Zr^{16}O_{2}$ isotopomers have been recorded. The rotational constants of the $^{90}Zr^{16}O_{2}$ isotope were determined to be $A = 19881.352 \pm 0.068 MHz, B = 7693.895 \pm 0.021 MHz$, and $C = 5533.111 \pm 0.036 MHz$. The $r_{0}$ structure was determined to possess a Zr-O bond length of $1.7710 \pm 0.0007$ {\AA}, and an O-Zr-O bond angle of $108.11 \pm 0.08^{\circ}$. The electric dipole moment has been measured for the $^{90}Zr^{16}O_{2}$ isotope and found to be $\mu_{b} = 7.80 \pm 0.02$ Debye. The nuclear quadrupole hyperfine structure for the $^{91}Zr^{16}O_{2}$ isotope has also been recorded and analyzed, yielding $\chi_{aa} = 115.94 \pm 0.16 MHz, \chi_{bb} = -37.55 \pm 0.33 MHz$, and $\chi_{cc} = -78.39 \pm 0.16$ MHz. High-level density functional theory calculations have yielded a structure that agrees well with the values determined experimentally