A combined ab initio and Franck-Condon simulation study of the photodetachment spectrum of ZrO2 -

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

Research output: Journal article publicationJournal articleAcademic researchpeer-review

11 Citations (Scopus)

Abstract

RCCSD(T) potential energy functions (PEFs) of the over(X, ∼)1A1state of ZrO2and the over(X, ∼)2A1state of ZrO2-have been computed employing the fully relativistic ECP28MDF ECP and associated aug-cc-pwCVQZ basis set for Zr (aug-cc-pVQZ for O). These PEFs were used in variational calculations of anharmonic vibrational wavefunctions of the ground electronic states of ZrO2and ZrO2-. Franck-Condon factors which include allowance of Duschinsky rotation between these two electronic states were then computed and used to simulate the photodetactment spectrum of ZrO2-. Excellent agreement between the simulated and observed spectra is obtained, confirming the reliability of the PEFs used.
Original languageEnglish
Pages (from-to)11-14
Number of pages4
JournalChemical Physics Letters
Volume458
Issue number1-3
DOIs
Publication statusPublished - 16 May 2008

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

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