Fourier Transform Microwave Spectroscopy of Jet-Cooled ZrO2 Produced by Laser Vaporization

Published

August 1, 1999

Author(s)

D J. Brugh, R D. Suenram, W J. Stevens

Abstract

The pure rotational spectrum of the asymmetric top ZrO₂ has been collected using a Fourier transform microwave spectrometer that employed a laser ablation molecular beam source. Four rotational transitions for each of five Zr¹⁶O₂ isotopomers have been recorded. The rotational constants of the ⁹⁰Zr¹⁶O₂ isotope were determined to be A = 19 881.352 0.068 MHz, B = 7693.895 0.021 MHz, and C = 5533.111 0.036 MHz. The r₀ structure was determined to possess a Zr-O bond length of 1.7710 0.0007 , and an O-Zr-O bond angle of 108.11 0.08 . The electric dipole moment has been measured for the ⁹⁰Zr¹⁶O₂ isotope and found to be _b = 26.02 10^-30C m 0.07 10^-30 C m [7.80 Debye 0.02 Debye]. The nuclear quadrupole hyperfine structure for the ⁹¹Zr¹⁶O₂ isotope has also been recorded and analyzed, yielding χ_aa = 115.94 MHz 0.16 MHz, χ_bb = -37.55 MHz 0.33 MHz, and χ_cc = -78.39 MHz 0.16 MHz. High-level density functional theory calculations yield a structure that agrees well with the values determined experimentally. Several new transitions of Zr¹⁶O were also recorded in the course of this study, and these were analyzed to extract values of Β_e, α_e, and γ_e for four isotopomers.

Citation

Journal of Chemical Physics

Volume

111

Issue

No. 8

Pub Type

Journals

Keywords

dipole moment, gas phase spectroscopy, laserablation, metal dioxide, microwave spectroscopy, rotational spectroscopy, transition, transition metal oxide, zirconium oxide

Citation

Brugh, D. , Suenram, R. and Stevens, W. (1999), Fourier Transform Microwave Spectroscopy of Jet-Cooled ZrO₂ Produced by Laser Vaporization, Journal of Chemical Physics (Accessed July 26, 2024)