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A combined ab initio and Franck-Condon factor simulation on the photodetachment spectrum of the ScO2 anion

A combined ab initio and Franck-Condon factor simulation on the photodetachment spectrum of the ScO2 anion
A combined ab initio and Franck-Condon factor simulation on the photodetachment spectrum of the ScO2 anion
Restricted-spin coupled-cluster single-double plus perturbative triple excitation {RCCSD(T)} potential energy functions (PEFs) of the 2B2 state of ScO2 and the 1A1 state of ScO2? were computed, employing the augmented correlation-consistent polarized-weighted core-valence quadruple-zeta (aug-cc-pwCVQZ) basis set for Sc and augmented correlation-consistent polarized valence quadruple-zeta (aug-cc-pVQZ) basis set for O, and with the outer core Sc 3s23p6 electrons being explicitly correlated. Franck-Condon factors, which include allowance for Duschinsky rotation and anharmonicity, were calculated using the computed RCCSD(T) PEFs, and were used to simulate the first photodetachment band of ScO2?. The simulated spectrum matches well with the corresponding experimental 355 nm photodetachment spectrum of Wu and Wang, J Phys Chem A 1998, 102, 9129, confirming the assignment of the photodetachment spectrum and the reliability of the RCCSD(T) PEFs used. Further calculations on low-lying electronic states of ScO2 gave adiabatic relative electronic energies (Te's) of, and vertical excitation energies (Tv's) to, the 2A1, 2B1, and 2A2 states of ScO2 (from the 2B2 state of ScO2), as well as electron affinities (EAs) and vertical detachment energies (VDEs) to these neutral states from the 1A1 state of ScO2?.
ab inito calculations, spectral simulation, photodetachment spectrum, scandium dioxide
1096-987X
337-345
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
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.
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., Mok, Daniel K.W., CHAU, Foo-Tim and Dyke, John M. (2009) A combined ab initio and Franck-Condon factor simulation on the photodetachment spectrum of the ScO2 anion. Journal of Computational Chemistry, 30 (3), 337-345. (doi:10.1002/jcc.21059).

Record type: Article

Abstract

Restricted-spin coupled-cluster single-double plus perturbative triple excitation {RCCSD(T)} potential energy functions (PEFs) of the 2B2 state of ScO2 and the 1A1 state of ScO2? were computed, employing the augmented correlation-consistent polarized-weighted core-valence quadruple-zeta (aug-cc-pwCVQZ) basis set for Sc and augmented correlation-consistent polarized valence quadruple-zeta (aug-cc-pVQZ) basis set for O, and with the outer core Sc 3s23p6 electrons being explicitly correlated. Franck-Condon factors, which include allowance for Duschinsky rotation and anharmonicity, were calculated using the computed RCCSD(T) PEFs, and were used to simulate the first photodetachment band of ScO2?. The simulated spectrum matches well with the corresponding experimental 355 nm photodetachment spectrum of Wu and Wang, J Phys Chem A 1998, 102, 9129, confirming the assignment of the photodetachment spectrum and the reliability of the RCCSD(T) PEFs used. Further calculations on low-lying electronic states of ScO2 gave adiabatic relative electronic energies (Te's) of, and vertical excitation energies (Tv's) to, the 2A1, 2B1, and 2A2 states of ScO2 (from the 2B2 state of ScO2), as well as electron affinities (EAs) and vertical detachment energies (VDEs) to these neutral states from the 1A1 state of ScO2?.

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More information

Published date: February 2009
Keywords: ab inito calculations, spectral simulation, photodetachment spectrum, scandium dioxide

Identifiers

Local EPrints ID: 174123
URI: http://eprints.soton.ac.uk/id/eprint/174123
ISSN: 1096-987X
PURE UUID: e27682ba-20fc-431e-aa8e-9c5e5a39dca4
ORCID for John M. Dyke: ORCID iD orcid.org/0000-0002-9808-303X

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Date deposited: 11 Feb 2011 09:22
Last modified: 20 Jul 2019 01:27

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