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.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
- Condensed Matter Physics