Theoretical characterization of the HSOH, H2SO and H2OS isomers

Author: Denis, Pablo¹

Source: Molecular Physics, Volume 106, Numbers 21-23, November 2008 , pp. 2557-2567(11)

Publisher: Taylor and Francis Ltd

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Abstract:

The HSOH, H2SO and H2OS isomers have been investigated employing the CCSD(T) methodology and the cc-pV(X + d)Z X = 3,4,5,6 basis sets. The anharmonic force fields have been calculated to predict the fundamental vibrational frequencies, rotational constants, vibration-rotation corrections, anharmonic corrections to zero-point energies, and structural parameters. In addition to this, a spectroscopic characterization of the deuterated isomers D2SO and D2OS was performed. At the CCSD(T)/CBS limit and including corrections for scalar relativistic, spin orbit and core-valence correlation effects, the estimated enthalpies of formation are -28.1 ± 1, -12.3 ± 1, and 10.1 ± 1 kcal/mol for HSOH, H2SO and H2OS, respectively. Finally, we discuss the problems faced during the extrapolation to the CBS limit of the properties investigated.

Keywords: sulfur thermochemistry; correlation consistent basis sets; vibrational spectroscopy; combustion chemistry; coupled cluster

Document Type: Research article

DOI: 10.1080/00268970802603523

Affiliations: 1: Computational Nanotechnology, Montevideo, Uruguay

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