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

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DOIResolve DOI: http://doi.org/10.1063/1.1751391
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TypeArticle
Journal titleThe Journal Of Chemical Physics
Volume120
Issue24
Pages1135111354; # of pages: 4
Subjectbond lengths; chemical exchanges; ground states; hydrogen bonds; isomerism; isotope effects; organic compounds
AbstractTunneling 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[centered ellipsis]O and N[centered ellipsis]H�N hydrogen bonds that hold the dimer together, substitution of the weaker and longer N[centered ellipsis]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.
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AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12328687
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Record identifiercbffab30-4fcd-4773-aac1-efeacaab120c
Record created2009-09-10
Record modified2016-05-09
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