https://scholars.lib.ntu.edu.tw/handle/123456789/623493
標題: | The visible spectrum of zirconium dioxide, ZrO2 | 作者: | Le A. Steimle T.C. Gupta V. Rice C.A. Maier J.P. Lin S.H. CHIH-KAI LIN |
公開日期: | 2011 | 卷: | 135 | 期: | 10 | 起(迄)頁: | 104303 | 來源出版物: | Journal of Chemical Physics | 摘要: | 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. ? 2011 American Institute of Physics. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-80052959728&doi=10.1063%2f1.3632053&partnerID=40&md5=15c5eb47edd356ab2f89b8ed4ad2d9fb https://scholars.lib.ntu.edu.tw/handle/123456789/623493 |
DOI: | 10.1063/1.3632053 | SDG/關鍵字: | Fluorescence; Harmonic analysis; Molecular beams; Photoionization; Potential energy; Titanium dioxide; Zirconia; Complete active space self consistent fields; Dispersed fluorescence; First principle calculations; Harmonic vibrational frequencies; Laser induced fluorescence; Normal coordinate analysis; Time dependent density functional theory; Transition frequencies; Density functional theory; proton; zirconium; zirconium oxide; article; chemistry; fluorescence; laser; quantum theory; spectroscopy; Fluorescence; Lasers; Protons; Quantum Theory; Spectrum Analysis; Zirconium |
顯示於: | 化學系 |
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