Document Detail

The visible spectrum of zirconium dioxide, ZrO(2).
MedLine Citation:
PMID:  21932889     Owner:  NLM     Status:  In-Data-Review    
The electronic spectrum of a cold molecular beam of zirconium dioxide, ZrO(2), 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 Ã(1)B(2)(ν(1), ν(2), ν(3)) ← X̃(1)A(1)(0, 0, 0) transitions. Dispersed fluorescence from 13 bands was recorded and analyzed to produce harmonic vibrational parameters for the X̃(1)A(1) state of ω(1) = 898(1) cm(-1), ω(2) = 287(2) cm(-1), and ω(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 Ã(1)B(2) state of T(e) = 16 307(8) cm(-1), ω(1) = 819(3) cm(-1), ω(2) = 149(3) cm(-1), and ω(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 Ã(1)B(2) and X̃(1)A(1) 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.
Anh Le; Timothy C Steimle; Varun Gupta; Corey A Rice; John P Maier; Sheng H Lin; Chih-Kai Lin
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  135     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2011 Sep 
Date Detail:
Created Date:  2011-09-21     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  104303     Citation Subset:  IM    
Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287-1604, USADepartment of Chemistry, University of Basel, Basel, SwitzerlandDepartment of Applied Chemistry, National Chiao Tung University, Hsinchu, Taiwan.
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