Examination of the structures, energetics, and vibrational frequencies of small sulfur‐containing prototypical dimers, (H2S)2 and H2O/H2S

The optimized geometries, vibrational frequencies, and dissociation energies from MP2 and CCSD(T) computations with large correlation consistent basis sets are reported for (H2S)2 and H2O/H2S. Anharmonic vibrational frequencies have also been computed with second‐order vibrational perturbation theor...

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Veröffentlicht in:	Journal of computational chemistry 2019-01, Vol.40 (1), p.229-236
Hauptverfasser:	Dreux, Katelyn M., Tschumper, Gregory S.
Format:	Artikel
Sprache:	eng
Schlagworte:	anharmonic vibrational frequencies Anharmonicity Band theory Configurations Dimers dissociation energies hydrogen bonding Hydrogen bonds Hydrogen sulfide Perturbation theory Resonant frequencies second‐order vibrational perturbation theory (VPT2) Sulfur water/hydrogen sulfide homogeneous and heterogeneous dimers
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