Characterization of the X 1A1 and à 1B2 electronic states of titanium dioxide, TiO2

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

Research output: Contribution to journalArticlepeer-review

23 Scopus citations


The strong band system at 536 nm, tentatively assigned as the à 1B2← X 1A1(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 X 1A1 and à 1B2 state, respectively. The bond angle, θ, and length, RTi-O, for the à 1B2 state were determined to be 100.1° and 1.704 Å. 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
Issue number15
StatePublished - 2009

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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