New interpretation of ground- and excited-state tunneling splitting in 2-pyridone · 2-hydroxypyridine

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DOIResolve DOI: http://doi.org/10.1016/j.cplett.2004.01.061
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TypeArticle
Journal titleChemical Physics Letters
Volume386
Issue4-6
Pages396402; # of pages: 7
AbstractThe tunneling splitting associated with double proton transfer recently observed in the dimeric complex 2-pyridone · 2-hydroxypyridine is studied theoretically. Direct dynamics calculations based on the approximate instanton method applied to a multidimensional potential-energy surface evaluated at the DFT-B3LYP/6-311++G(d,p) level satisfactorily reproduce the observed tunneling splitting of 0.017 cm−1 and predict a double deuteron splitting of 6.5 × 10−5 cm−1. Comparison with the calculated and observed properties of the excited state indicates that, contrary to an earlier interpretation, this splitting is due to double proton tunneling in the ground rather than the excited state.
Publication date
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12339149
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Record identifieree353c16-bc23-451c-ab00-ec5b4681da03
Record created2009-09-11
Record modified2016-05-09
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