Proton transfer dynamics via high resolution spectroscopy in the gas phase and instanton calculations

  • Roscioli J
  • Pratt D
  • Smedarchina Z
 et al. 
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Tunneling splittings have been observed in the eigenstate-resolved electronic spectrum of the 2-hydroxypyridine/2-pyridone dimer in the gas phase. Deuterium substitution experiments show that these splittings are caused by a concerted double proton transfer reaction along the O-H...O and N...H-N hydrogen bonds that hold the dimer together, substitution of the weaker and longer N...H-N bond having the larger effect. Tunneling splittings calculated by the instanton method for the zero-point level of the ground state are in good agreement with experiment for all observed isotopomers, showing that the dynamics occurs in this state, rather than in the electronically excited state. (C) 2004 American Institute of Physics. C1 Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA. Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada. Univ Santiago de Compostela, Dept Phys Chem, Santiago De Compostela 15706, Spain.

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  • J R Roscioli

  • David W Pratt

  • Z Smedarchina

  • W Siebrand

  • A Fernandez-Ramos

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