Theorical study of hydrated sulfuric acid: clusters and periodic modeling.

C. Arrouvel (1, 2) , V. Viossat (1) , C. Minota (2)

1 SIEN - Systèmes interfaciaux à l'echelle nanometrique
2 LCT - Laboratoire de chimie théorique

This study was supported by DFT calculations analyses clusters and periodic systems describing the first hydration of the sulfuric acid. We are interested in the relative stability of the ionic and neutral forms. Several factors, like the number of water molecules and the topology of the hydrate, monitor the proton transfer from the acid molecule to water.

Mots clés: Weakly hydrated sulfuric acid; SAD; SAT; NMR; DFT-B3LYP; DFT-GGA; Transfer of protons; Cluster models; Periodic models

Domaines: Autre

C. Arrouvel, V. Viossat, C. Minota. Theorical study of hydrated sulfuric acid: clusters and periodic modeling.. Journal of Molecular Structure: THEOCHEM, 2005, 718, pp.71-76. ⟨hal-00161972⟩