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

RCCSD(T) potential energy functions (PEFs) of the (X) over tilde (1)A(1) state of ZrO2 and the (X) over tilde (2)A(1) 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 wave-functions 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. (C) 2008 Elsevier B.V. All rights reserved.