3.8 Article Proceedings Paper

Proton transfer reactions for ionized water clusters

Journal

CZECHOSLOVAK JOURNAL OF PHYSICS
Volume 54, Issue -, Pages C747-C752

Publisher

INST PHYSICS ACAD SCI CZECH REPUBLIC
DOI: 10.1007/BF03166481

Keywords

water clusters; proton affinity

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Calculations of formation energies of the ionized water clusters and energies of reactions between small (including less than eight water molecules) neutral and positively ionized water clusters are presented. Moreover, we discuss some reaction paths between neutral and positively charged dimers, trimers and tetramers and proton transfer reactions (PTR) between cyclic clusters and H3O+ ions which can appear in beam experiments on formation and ionization of water clusters. Calculations were made using ab initio Hartree-Fock method for 4-31G and 6-311G** atomic orbitals basis sets.

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