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Apparent failure of the Born-Oppenheimer static surface model for vibrational excitation of molecular hydrogen on copper.

Abstract：

:The accuracy of dynamical models for reactive scattering of molecular hydrogen, H(2), from metal surfaces is relevant to the validation of first principles electronic structure methods for molecules interacting with metal surfaces. The ability to validate such methods is important to progress in modeling heterogeneous catalysis. Here, we study vibrational excitation of H(2) on Cu(111) using the Born-Oppenheimer static surface model. The potential energy surface (PES) used was validated previously by calculations that reproduced experimental data on reaction and rotationally inelastic scattering in this system with chemical accuracy to within errors ≤ 1 kcal/mol ≈ 4.2 kJ/mol [Díaz C, et al. (2009) Science 326:832-834]. Using the same PES and model, our dynamics calculations underestimate the contribution of vibrational excitation to previously measured time-of-flight spectra of H(2) scattered from Cu(111) by a factor 3. Given the accuracy of the PES for the experiments for which the Born-Oppenheimer static surface model is expected to hold, we argue that modeling the effect of the surface degrees of freedom will be necessary to describe vibrational excitation with similar high accuracy.

journal_name

Proc Natl Acad Sci U S A

journal_title

Proceedings of the National Academy of Sciences of the United States of America

authors

Kroes GJ,Díaz C,Pijper E,Olsen RA,Auerbach DJ

doi

10.1073/pnas.1001098107

subject

Has Abstract

pub_date

2010-12-07 00:00:00

pages

20881-6

issue

49

eissn

0027-8424

issn

1091-6490

pii

1001098107

journal_volume

107

pub_type

杂志文章

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