Concerted hydrogen exchange tunneling in formic acid dimer

The Journal of Physical Chemistry. a
David Luckhaus

Abstract

The effect of conformational relaxation on the quantum dynamics of the hydrogen exchange tunneling is studied in the D2h subspace of formic acid dimer. The fully coupled quantum dynamics in up to six dimensions are derived for potential energy hypersurfaces interpolated directly from hybrid density functional calculations with and without geometry relaxation. For a calculated electronic barrier height of 35.0 kJ/mol the vibrational ground state shows a tunneling splitting of 0.0013 cm(-1). The results support the vibrational assignment of Madeja and Havenith [J. Chem. Phys. 2002, 117, 7162-7168]. Fully coupled ro-vibrational calculations demonstrate the compatibility of experimentally observed inertia defects with in-plane hydrogen exchange tunneling dynamics in formic acid dimer.

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Citations

Aug 11, 2007·Physical Chemistry Chemical Physics : PCCP·P Zielke, M A Suhm
May 14, 2010·Physical Chemistry Chemical Physics : PCCP·David Luckhaus
Nov 13, 2008·Annual Review of Physical Chemistry·Ozgür Birer, Martina Havenith
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Dec 3, 2008·The Journal of Chemical Physics·George L Barnes, Edwin L Sibert
Mar 5, 2014·The Journal of Chemical Physics·Robert KalesckyDieter Cremer
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Dec 15, 2016·Physical Chemistry Chemical Physics : PCCP·Jeremy O Richardson
Nov 7, 2018·Physical Chemistry Chemical Physics : PCCP·Chen Qu, Joel M Bowman
Oct 17, 2017·The Journal of Chemical Physics·Katharina A E Meyer, Martin A Suhm
Mar 11, 2021·Physical Chemistry Chemical Physics : PCCP·Alberto Martín Santa DaríaEdit Mátyus
Nov 17, 2007·The Journal of Physical Chemistry. B·George L BarnesEdwin L Sibert
Mar 1, 2008·Journal of Chemical Theory and Computation·İlhan Yavuz, Carl Trindle
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Oct 8, 2013·The Journal of Physical Chemistry. a·Zorka SmedarchinaAntonio Fernández-Ramos
Mar 9, 2018·The Journal of Physical Chemistry. a·Sönke OswaldMartin A Suhm
Dec 1, 2006·The Journal of Physical Chemistry. a·Hermann Frank von HorstenBernd Hartke

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