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The visible spectrum of zirconium dioxide, ZrO2
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10.1063/1.3632053
/content/aip/journal/jcp/135/10/10.1063/1.3632053
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/10/10.1063/1.3632053

Figures

Image of FIG. 1.
FIG. 1.

Mass selected resonance enhanced multiphoton ionization (MS-REMPI) spectrum (top) and laser induced fluorescence (LIF) spectrum (bottom) of 1, ν2, ν3) ← (0, 0, 0) transition of ZrO2. The spectral feature marked with “*” is the C 1Σ+X 1Σ+(1, 0) transition of ZrO. The C 1Σ+X 1Σ+(0, 0) transition of ZrO overlaps the (0, 0, 0) ← (0, 0, 0) band of ZrO2.

Image of FIG. 2.
FIG. 2.

Dispersed laser induced fluorescence (DLIF) spectra resulting from the excitation of: (a) the (0, 0, 0) ← (0, 0, 0) band at 17 041 cm−1; (b) the (0, 0, 1) ← (0, 0, 0) band at 17 562 cm−1; and (c) the (1, 0, 0) ← (0, 0, 0) band at 17 870 cm−1.

Image of FIG. 3.
FIG. 3.

Fluorescent decay curves resulting from excitation of: (a) the (0, 0, 0) ← (0, 0, 0) band at 17 041 cm−1 and (b) the (0, 0, 1) ← (0, 0, 0) band at 17 562 cm−1. The radiative lifetime of the (0, 0, 0) state is less than that for the (0, 0, 1).

Image of FIG. 4.
FIG. 4.

One-dimensional potential energies for the six lowest electronic states as a function of bending angle obtained using TD-DFT with the B3LYP functional.

Image of FIG. 5.
FIG. 5.

Displacement vectors for the three vibrational modes of state (a) and state (b) determined using the experimentally derived vibrational frequencies.

Image of FIG. 6.
FIG. 6.

Top panel: observed (a) and predicted (b) mass selected resonance enhanced multiphoton ionization (MS-REMPI) spectrum in the range of 17 000 cm−1–21 000 cm−1 region. Bottom panel: observed (c) and predicted (d) laser induced fluorescence (LIF) spectrum in the range of 17 000–18 000 cm−1. The spectral feature marked with “*” is the C 1Σ+X 1Σ+(1, 0) transition of ZrO.

Image of FIG. 7.
FIG. 7.

The trend in fluorescence radiative lifetimes for 1, ν2, ν3) → (0, 0, 0) transitions of ZrO2.

Tables

Generic image for table
Table I.

Observed and calculated band maxima (cm−1) for the electronic transition of ZrO2.

Generic image for table
Table II.

Vibrational constants for the ground () and excited () states of ZrO2.

Generic image for table
Table III.

Florescence lifetimes for the 1, ν2, ν3) states of ZrO2.

Generic image for table
Table IV.

Experimental and theoretical properties for and states of ZrO2.

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/content/aip/journal/jcp/135/10/10.1063/1.3632053
2011-09-08
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The visible spectrum of zirconium dioxide, ZrO2
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/10/10.1063/1.3632053
10.1063/1.3632053
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