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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Description/Abstract
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.
| Item Type: | Article |
|---|---|
| ISSNs: | 0009-2614 (print) |
| Related URLs: | |
| 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 |
| Item ID: | 54486 |
| 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 |
| Status: | Published |
| URI: | http://eprints.soton.ac.uk/id/eprint/54486 |
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