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Anharmonic resonances in the C-H stretch region of ethoxy adsorbed on W(110): vibrational spectroscopy and calculations

Andersson, Martin LU ; Asmundsson, R and Uvdal, Per LU (2003) Proceedings of 7th International Conference on Nanometer-Scale Science and Technology and 21st European Conference on Surface Science (NANO-7/ECOSS-21) In Surface Science 532-535. p.221-226
Abstract
We show that it is possible to understand and interpret the complex and rich C-H stretch region in the vibrational spectrum of ethoxy adsorbed on W(110) in terms of fundamental C-H stretch modes in Fermi resonance with C-H deformation overtones and combinations. The mode assignment is based on calculated C-13 isotopic shifts for an ethoxy-Cu-5 cluster. The coupling constants have been derived from calculated energy third derivatives of free ethanol and the coupling was implemented by an effective Hamiltonian matrix. The agreement with experiments is very good.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
low index single crystal surfaces, copper, alcohols, quantum effects, density functional calculations, vibrations of adsorbed molecules, infrared absorption spectroscopy
in
Surface Science
volume
532-535
pages
6 pages
publisher
Elsevier
conference name
Proceedings of 7th International Conference on Nanometer-Scale Science and Technology and 21st European Conference on Surface Science (NANO-7/ECOSS-21)
external identifiers
  • wos:000183705900038
  • scopus:0037508811
ISSN
0039-6028
DOI
language
English
LU publication?
yes
id
6e476634-8487-49c9-a562-f55719e6ccfe (old id 307990)
date added to LUP
2007-08-02 11:04:19
date last changed
2018-05-29 12:18:05
@article{6e476634-8487-49c9-a562-f55719e6ccfe,
  abstract     = {We show that it is possible to understand and interpret the complex and rich C-H stretch region in the vibrational spectrum of ethoxy adsorbed on W(110) in terms of fundamental C-H stretch modes in Fermi resonance with C-H deformation overtones and combinations. The mode assignment is based on calculated C-13 isotopic shifts for an ethoxy-Cu-5 cluster. The coupling constants have been derived from calculated energy third derivatives of free ethanol and the coupling was implemented by an effective Hamiltonian matrix. The agreement with experiments is very good.},
  author       = {Andersson, Martin and Asmundsson, R and Uvdal, Per},
  issn         = {0039-6028},
  keyword      = {low index single crystal surfaces,copper,alcohols,quantum effects,density functional calculations,vibrations of adsorbed molecules,infrared absorption spectroscopy},
  language     = {eng},
  pages        = {221--226},
  publisher    = {Elsevier},
  series       = {Surface Science},
  title        = {Anharmonic resonances in the C-H stretch region of ethoxy adsorbed on W(110): vibrational spectroscopy and calculations},
  url          = {http://dx.doi.org/},
  volume       = {532-535},
  year         = {2003},
}