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Abstract
RCCSD(T) potential energy functions (PEFs) of the X∼1A1 state of ZrO2 and the X∼2A1 state 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 ZrO2 and 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.
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