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

Kam Wah Mok; Foo tim Chau; John M. Dyke; Edmond P F Lee

doi:10.1016/j.cplett.2008.03.037

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

Kam Wah Mok, Foo tim Chau, John M. Dyke, Edmond P F Lee

Research output: Journal article publication › Journal article › Academic research › peer-review

12 Citations (Scopus)

Abstract

RCCSD(T) potential energy functions (PEFs) of the over(X, ∼)1A1state of ZrO2and the over(X, ∼)2A1state 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 ZrO2and 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.

Original language	English
Pages (from-to)	11-14
Number of pages	4
Journal	Chemical Physics Letters
Volume	458
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2008.03.037
Publication status	Published - 16 May 2008

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Spectroscopy
Atomic and Molecular Physics, and Optics
Surfaces and Interfaces
Condensed Matter Physics

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10.1016/j.cplett.2008.03.037

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title = "A combined ab initio and Franck-Condon simulation study of the photodetachment spectrum of ZrO2 -",

abstract = "RCCSD(T) potential energy functions (PEFs) of the over(X, ∼)1A1state of ZrO2and the over(X, ∼)2A1state 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 ZrO2and 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.",

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T1 - A combined ab initio and Franck-Condon simulation study of the photodetachment spectrum of ZrO2 -

AU - Mok, Kam Wah

AU - Chau, Foo tim

AU - Dyke, John M.

AU - Lee, Edmond P F

PY - 2008/5/16

Y1 - 2008/5/16

N2 - RCCSD(T) potential energy functions (PEFs) of the over(X, ∼)1A1state of ZrO2and the over(X, ∼)2A1state 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 ZrO2and 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.

AB - RCCSD(T) potential energy functions (PEFs) of the over(X, ∼)1A1state of ZrO2and the over(X, ∼)2A1state 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 ZrO2and 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.

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U2 - 10.1016/j.cplett.2008.03.037

DO - 10.1016/j.cplett.2008.03.037

M3 - Journal article

SN - 0009-2614

VL - 458

SP - 11

EP - 14

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

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

Abstract

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