Theoretical evidence for nonadiabatic vibrational deexcitation in H2(D2) state-to-state scattering from Cu(100)

The Journal of Chemical Physics
A C LuntzGreg O Sitz

Abstract

Dynamical calculations are presented for electronically nonadiabatic vibrational deexcitation of H2 and D2 in scattering from Cu(111). Both the potential energy surface and the nonadiabatic coupling strength were obtained from density functional calculations. The theoretically predicted magnitude of the deexcitation and its dependence on incident energy and isotope are all in agreement with state-to-state scattering experiments [on Cu(100)], and this gives indirect evidence for a nonadiabatic mechanism of the observed deexcitation. Direct evidence could be obtained by measuring the chemicurrent associated with the deexcitation, and its properties have been predicted.

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Citations

Dec 16, 2011·The Journal of Chemical Physics·Bruce L YoderRainer D Beck
Jan 26, 2011·The Journal of Chemical Physics·Beate SchindlerEckart Hasselbrink
Jan 13, 2015·Annual Review of Physical Chemistry·Kai GolibrzuchAlec M Wodtke
Jun 12, 2013·The Journal of Physical Chemistry. a·Gernot FüchselPeter Saalfrank
Nov 17, 2010·Proceedings of the National Academy of Sciences of the United States of America·Geert-Jan KroesDaniel J Auerbach
Feb 22, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Gernot FüchselPeter Saalfrank
Nov 20, 2009·Physical Chemistry Chemical Physics : PCCP·Christopher J Cramer, Donald G Truhlar
Aug 4, 2015·Chemical Society Reviews·Geert-Jan Kroes, Cristina Díaz
Apr 23, 2021·Physical Chemistry Chemical Physics : PCCP·Geert-Jan Kroes
Mar 13, 2018·The Journal of Physical Chemistry Letters·Paul Spiering, Jörg Meyer
Jul 22, 2017·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Geert-Jan KroesM Alducin

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