Ab initio calculations on low-lying electronic states of TeO2and Franck-Condon simulation of the (1)1B2←X̃1A2TeO2absorption spectrum including anharmonicity

Edmond P.F. Lee, Kam Wah Mok, Foo Tim Chau, John M. Dyke

Research output: Journal article publicationJournal articleAcademic researchpeer-review

12 Citations (Scopus)

Abstract

The state-of-the-art ab inito calculations and reliable Franck-Condon simulations were carried out to understand the low-lying electronic states of TeO2and its observed laser induced fluorescence (LIF) spectrum. The harmonic vibrational frequencies, equilibrium geometrical parameters, and relative electronic energies of the low-lying singlet and triplet states of TeO2were calculated. The ab inito results and spectral simulation confirmed the upper electronic state involved in the LIF spectrum to be the1B2state of TeO2. The spectral simulation suggests that the reported LIF spectrum is only part of the full absorption spectrum.
Original languageEnglish
Pages (from-to)2962-2974
Number of pages13
JournalJournal of Chemical Physics
Volume121
Issue number7
DOIs
Publication statusPublished - 15 Aug 2004

ASJC Scopus subject areas

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

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