Calculation of proton affinities and absolute gas basicities of X3 group VI triatomics: a density functional study
Abstract
Proton affinities (PA) and absolute gas basicities (GB) of O3, S3, Se3 and Te3 have been computed by using the linear combination of gaussian-type orbitals–density functional method (LCGTO–DF) employing local and non-local exchange-correlation functionals. Comparison with previous experimental and theoretical results shows that the gradient corrected results are able to reproduce the experimental proton affinities of ozone. PA and GB predictions for the other X3 Group VI triatomics are consistent with the expected periodic trends. The computed geometrical and spectroscopic constants for the X3 systems, in both C2v and D3h symmetry, agree well with the available experimental data.
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