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Elsevier, Chemical Physics Letters, 4-6(429), p. 365-370, 2006

DOI: 10.1016/j.cplett.2006.08.063

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An ab initio study on some low-lying singlet and triplet states of SbO2+ and quartet states of SbO2

Journal article published in 2006 by Edmond P. F. Lee, John M. Dyke, Foo-Tim Chau, Wan-Ki Chow, Daniel K. W. Mok ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

RCCSD(T) calculations on low-lying singlet and triplet states of SbO2+, employing basis sets of up to aug-cc-pV5Z quality, give a linear state with computed adiabatic and vertical ionization energies of 10.11 and 10.65 eV, respectively. CASSCF/MRCI calculations on low-lying quartet states of SbO2 give the lowest quartet state, an (a) over tilde (4)A(1) state, with a T-e of 53.7 kcal mol(-1) (2.33 eV). Reliable ionization energies to the (a) over tilde B-3(2) and (b) over tilde (3)A(2) states of SbO2+ and vertical excitation energies from the (X) over tilde (2)A(1) state of SbO2 to low-lying doublet and quartet states have also been computed to assist future spectroscopic identification of SbO2. (c) 2006 Elsevier B.V. All rights reserved.