Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/27793
Title: A combined ab initio and Franck-Condon simulation study of the photodetachment spectrum of ZrO2 -
Authors: Mok, DKW 
Chau, FT
Dyke, JM
Lee, EPF
Issue Date: 2008
Publisher: Elsevier Science Bv
Source: Chemical physics letters, 2008, v. 458, no. 1-3, p. 11-14 How to cite?
Journal: Chemical Physics Letters 
Abstract: RCCSD(T) potential energy functions (PEFs) of the over(X, ?)1 A1 state of ZrO2 and the over(X, ?)2 A1 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.
URI: http://hdl.handle.net/10397/27793
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2008.03.037
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