Characterization of the X1A1 and à 1B2 electronic states of titanium dioxide, TiO2

Hailing Wang, Timothy Steimle, Cristina Apetrei, John P. Maier

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

The strong band system at 536 nm, tentatively assigned as the Ã1B2← X1A1(000-000) vibronic transition, in TiO2 has been recorded at a spectral resolution of 40 MHz, both field free and in the presence of a static electric field. The Stark induced shifts were analyzed to determine the permanent electric dipole moments of 6.33 ± 0.07 D and 2.55± 0.08 D for the X1A1 and Ã1B2 state, respectively. The bond angle, , and length, RTi-O, for the Ã1B2 state were determined to be 100.1° and 1.704 . The dispersed fluorescence was analyzed to determine the ν2 bending frequency, ω2 (a1), of 322 ± 6 cm-1. A molecular orbital model is used to rationalize the change in bonding upon excitation and the results compared with electronic structure predictions.

Original languageEnglish (US)
Pages (from-to)2649-2656
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume11
Issue number15
DOIs
StatePublished - 2009

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Electric dipole moments
Spectral resolution
Electronic states
Molecular orbitals
electric moments
titanium oxides
spectral resolution
electric dipoles
Electronic structure
molecular orbitals
dipole moments
Fluorescence
Electric fields
electronic structure
fluorescence
electric fields
shift
predictions
electronics
excitation

ASJC Scopus subject areas

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

Cite this

Characterization of the X1A1 and à 1B2 electronic states of titanium dioxide, TiO2 . / Wang, Hailing; Steimle, Timothy; Apetrei, Cristina; Maier, John P.

In: Physical Chemistry Chemical Physics, Vol. 11, No. 15, 2009, p. 2649-2656.

Research output: Contribution to journalArticle

Wang, Hailing ; Steimle, Timothy ; Apetrei, Cristina ; Maier, John P. / Characterization of the X1A1 and à 1B2 electronic states of titanium dioxide, TiO2 In: Physical Chemistry Chemical Physics. 2009 ; Vol. 11, No. 15. pp. 2649-2656.
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