A combined ab initio and Franck-Condon simulation study of the photodetachment spectrum of ZrO2
Mok, Daniel K.W., Chau, Foo-tim, Dyke, John M. and Lee, Edmond P.F. (2008) A combined ab initio and Franck-Condon simulation study of the photodetachment spectrum of ZrO2. Chemical Physics Letters, 458, (1-3), 11-14. (doi:10.1016/j.cplett.2008.03.037).
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RCCSD(T) potential energy functions (PEFs) of the state of ZrO2 and the state of 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 . 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 . Excellent agreement between the simulated and observed spectra is obtained, confirming the reliability of the PEFs used.
|Keywords:||spectroscopy, oxide, anharmonicity, electronic-structure, zirconium|
|Subjects:||Q Science > QD Chemistry
Q Science > QC Physics
|Divisions:||University Structure - Pre August 2011 > School of Chemistry
|Date Deposited:||06 Aug 2008|
|Last Modified:||02 Mar 2012 13:53|
|Contributors:||Mok, Daniel K.W. (Author)
Chau, Foo-tim (Author)
Dyke, John M. (Author)
Lee, Edmond P.F. (Author)
|Date:||6 June 2008|
|RDF:||RDF+N-Triples, RDF+N3, RDF+XML, Browse.|
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