The visible spectrum of zirconium dioxide, ZrO2

Anh Le, Timothy Steimle, Varun Gupta, Corey A. Rice, John P. Maier, Sheng H. Lin, Chih Kai Lin

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Abstract

The electronic spectrum of a cold molecular beam of zirconium dioxide, ZrO2, has been investigated using laser induced fluorescence (LIF) in the region from 17 000 cm-1 to 18 800 cm-1 and by mass-resolved resonance enhanced multi-photon ionization (REMPI) spectroscopy from 17 000 cm-1-21 000 cm-1. The LIF and REMPI spectra are assigned to progressions in the AB21(1, 2, 3) XA11(0, 0, 0) transitions. Dispersed fluorescence from 13 bands was recorded and analyzed to produce harmonic vibrational parameters for the XA11state of 1 898(1) cm-1, 2 287(2) cm-1, and 3 808(3) cm-1. The observed transition frequencies of 45 bands in the LIF and REMPI spectra produce origin and harmonic vibrational parameters for the AB21 state of Te 16 307(8) cm-1, 1 819(3) cm -1, 2 149(3) cm-1, and 3 518(4) cm-1. The spectra were modeled using a normal coordinate analysis and Franck-Condon factor predictions. The structures, harmonic vibrational frequencies, and the potential energies as a function of bending angle for the AB21 and XA11 states are predicted using time-dependent density functional theory, complete active space self-consistent field, and related first-principle calculations. A comparison with isovalent TiO 2 is made.

Original languageEnglish (US)
Article number104303
JournalJournal of Chemical Physics
Volume135
Issue number10
DOIs
Publication statusPublished - Sep 14 2011

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry
  • Medicine(all)

Cite this

Le, A., Steimle, T., Gupta, V., Rice, C. A., Maier, J. P., Lin, S. H., & Lin, C. K. (2011). The visible spectrum of zirconium dioxide, ZrO2 Journal of Chemical Physics, 135(10), [104303]. https://doi.org/10.1063/1.3632053