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First-Principle Calculations of the Experimental Vibrational Spectrum of a Surface Adsorbate: Anharmonic Resonance Coupling between Fundamental and Binary Modes.

Andersson, M P and Uvdal, Per LU (2003) In Physical Review Letters 90(7). p.076103-076103
Abstract
By including relevant physical properties in our modeling of a surface adsorbate system we can, from first principles, correctly calculate all experimentally observed features in the vibrational spectrum of CH3CH2O– and CD3CH2O– adsorbed on Cu(100). That is, we reproduce the number of observed modes, the vibrational frequencies, and intensities of the modes including the presence/absence of binary overtone and combination modes. No scaling was performed. Our calculations show that the anharmonic terms of the potential energy surface of free ethanol are transferrable to the corresponding surface adsorbate, ethoxy, while the harmonic terms are not. ©2003 The American Physical Society
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review Letters
volume
90
issue
7
pages
076103 - 076103
publisher
American Physical Society
external identifiers
  • wos:000181090800031
  • scopus:12844271272
ISSN
1079-7114
DOI
10.1103/PhysRevLett.90.076103
language
English
LU publication?
yes
id
9cfe828e-7a13-4927-a38e-6227f1bd14dc (old id 128116)
date added to LUP
2007-07-03 10:00:18
date last changed
2018-10-03 09:14:18
@article{9cfe828e-7a13-4927-a38e-6227f1bd14dc,
  abstract     = {By including relevant physical properties in our modeling of a surface adsorbate system we can, from first principles, correctly calculate all experimentally observed features in the vibrational spectrum of CH3CH2O– and CD3CH2O– adsorbed on Cu(100). That is, we reproduce the number of observed modes, the vibrational frequencies, and intensities of the modes including the presence/absence of binary overtone and combination modes. No scaling was performed. Our calculations show that the anharmonic terms of the potential energy surface of free ethanol are transferrable to the corresponding surface adsorbate, ethoxy, while the harmonic terms are not. ©2003 The American Physical Society},
  author       = {Andersson, M P and Uvdal, Per},
  issn         = {1079-7114},
  language     = {eng},
  number       = {7},
  pages        = {076103--076103},
  publisher    = {American Physical Society},
  series       = {Physical Review Letters},
  title        = {First-Principle Calculations of the Experimental Vibrational Spectrum of a Surface Adsorbate: Anharmonic Resonance Coupling between Fundamental and Binary Modes.},
  url          = {http://dx.doi.org/10.1103/PhysRevLett.90.076103},
  volume       = {90},
  year         = {2003},
}