Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/23290
Title: An ab initio study on some low-lying singlet and triplet states of SbO2+ and quartet states of SbO2
Authors: Lee, EPF
Dyke, JM
Chau, FT
Chow, WK 
Mok, DKW 
Issue Date: 2006
Publisher: North-Holland
Source: Chemical physics letters, 2006, v. 429, no. 4-6, p. 365-370 How to cite?
Journal: Chemical physics letters 
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 over(X, ∼) 1 Σg+ 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 over(a, ̃) 4 A1 state, with a Te of 53.7 kcal mol-1 (2.33 eV). Reliable ionization energies to the over(a, ̃) 3 B2 and over(b, ̃) 3 A2 states of SbO2+ and vertical excitation energies from the over(X, ∼) 2 A1state of SbO2 to low-lying doublet and quartet states have also been computed to assist future spectroscopic identification of SbO2.
URI: http://hdl.handle.net/10397/23290
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2006.08.063
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