A combined ab initio and Franck-Condon simulation study of the photodetachment spectrum of ZrO2
A combined ab initio and Franck-Condon simulation study of the photodetachment spectrum of ZrO2
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.
spectroscopy, oxide, anharmonicity, electronic-structure, zirconium
11-14
Mok, Daniel K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33
Chau, Foo-tim
e15ec394-d11b-4cbe-91f3-cdac037d9d0e
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
6 June 2008
Mok, Daniel K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33
Chau, Foo-tim
e15ec394-d11b-4cbe-91f3-cdac037d9d0e
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
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), .
(doi:10.1016/j.cplett.2008.03.037).
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.
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Published date: 6 June 2008
Keywords:
spectroscopy, oxide, anharmonicity, electronic-structure, zirconium
Identifiers
Local EPrints ID: 54486
URI: http://eprints.soton.ac.uk/id/eprint/54486
ISSN: 0009-2614
PURE UUID: d7faaab1-431e-46db-be8c-5729279a939d
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Date deposited: 06 Aug 2008
Last modified: 16 Mar 2024 02:36
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Contributors
Author:
Daniel K.W. Mok
Author:
Foo-tim Chau
Author:
Edmond P.F. Lee
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