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The visible spectrum of zirconium dioxide, ZrO2

Le, Ahn and Steimle, Timothy C. and Gupta, Varun and Rice, Corey A. and Maier, John P. and Lin, Sheng H. and Lin, Chih-Kai. (2011) The visible spectrum of zirconium dioxide, ZrO2. Journal of Chemical Physics, 135 (10). p. 104303.

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Official URL: http://edoc.unibas.ch/dok/A6001789

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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 ÃB21(ν1, ν2, ν3) ← X̃A11(0, 0, 0) transitions. Dispersed fluorescence from 13 bands was recorded and analyzed to produce harmonic vibrational parameters for the X̃A11 state of ω1 = 898(1) cm−1, ω2 = 287(2) cm−1, and ω3 = 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 ÃB21 state of Te = 16 307(8) cm−1, ω1 = 819(3) cm−1, ω2 = 149(3) cm−1, and ω3 = 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 ÃB21 and X̃A11 states are predicted using time-dependent density functional theory, complete active space self-consistent field, and related first-principle calculations. A comparison with isovalent TiO2 is made.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Maier)
UniBasel Contributors:Gupta, Varun and Rice, Corey Allen and Maier, John Paul
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
ISSN:0021-9606
e-ISSN:1089-7690
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
Identification Number:
Last Modified:24 Apr 2017 09:36
Deposited On:11 Oct 2012 15:25

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