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Stereodynamics of adiabatic and non-adiabatic energy transfer in a molecule surface encounter
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Zhang, Yaolong, Box, Connor L., Schäfer, Tim, Kandratsenka, Alexander, Wodtke, Alec M., Maurer, Reinhard J. and Jiang, Bin (2022) Stereodynamics of adiabatic and non-adiabatic energy transfer in a molecule surface encounter. Physical chemistry chemical physics : PCCP, 24 (33). pp. 19753-19760. doi:10.1039/d2cp03312g ISSN 1463-9084.
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Official URL: https://doi.org/10.1039/d2cp03312g
Abstract
Molecular energy transfer and reactions at solid surfaces depend on the molecular orientation relative to the surface. While such steric effects have been largely understood in electronically adiabatic processes, the orientation-dependent energy transfer in NO scattering from Au(111) was complicated by electron-mediated nonadiabatic effects, thus lacking a clear interpretation and posing a great challenge for theories. Herein, we investigate the stereodynamics of adiabatic and nonadiabatic energy transfer molecular dynamics simulations of NO( = 3) scattering from Au(111) using realistic initial orientation distributions based on accurate neural network fitted adiabatic potential energy surface and electronic friction tensor. Our results reproduce the observed stronger vibrational relaxation for N-first orientation and enhanced rotational rainbow for O-first orientation, and demonstrate how adiabatic anisotropic interactions steer molecules into the more attractive N-first orientation to experience more significant energy transfer. Remaining disagreements with experiment suggest the direction for further developments of nonadiabatic theories for gas-surface scattering.
Item Type: | Journal Article | ||||||||||||||||||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||||||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre |
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SWORD Depositor: | Library Publications Router | ||||||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Molecular dynamics, Nucleic acids -- Spectra, Stereochemistry, Potential energy surfaces | ||||||||||||||||||||||||
Journal or Publication Title: | Physical chemistry chemical physics : PCCP | ||||||||||||||||||||||||
Publisher: | Royal Society of Chemistry | ||||||||||||||||||||||||
ISSN: | 1463-9084 | ||||||||||||||||||||||||
Official Date: | 7 September 2022 | ||||||||||||||||||||||||
Dates: |
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Volume: | 24 | ||||||||||||||||||||||||
Number: | 33 | ||||||||||||||||||||||||
Page Range: | pp. 19753-19760 | ||||||||||||||||||||||||
DOI: | 10.1039/d2cp03312g | ||||||||||||||||||||||||
Status: | Peer Reviewed | ||||||||||||||||||||||||
Publication Status: | Published | ||||||||||||||||||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||||||||||||||||||
Date of first compliant deposit: | 13 October 2022 | ||||||||||||||||||||||||
Date of first compliant Open Access: | 9 August 2023 | ||||||||||||||||||||||||
RIOXX Funder/Project Grant: |
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