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Proton Transfers Between First‐ And Second‐Row Atoms: (H2ohsh2)+ And (H3nhsh2)+, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

Ab initio molecular orbital methods are used to study the transfer of the central proton along the hydrogen bonds in (H₂OHSH₂)⁺ and (H₃NHSH₂)⁺. Proton transfer potentials are generated using the 4‐31G∗ basis set at the Hartree–Fock level for various values for the hydrogen bond length R(XS). Full geometry optimizations are carried out at each stage of proton transfer. The barrier to proton transfer increases as the hydrogen bond is lengthened. For a given bond length, the highest barriers are observed for transfer from …