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Fundamental, binary combination, and overtone modes in methoxy adsorbed on Cu(100): Infrared spectroscopy and ab initio calculations

Andersson, Martin LU ; Uvdal, Per LU and MacKerell, AD (2002) In The Journal of Physical Chemistry Part B 106(20). p.5200-5211
Abstract
Using surface infrared absorption spectroscopy, we have measured and assigned the vibrational spectra of six different methoxy isotopotners adsorbed on a Cu(100) surface in great detail. The assignments are based on ab initio calculations of the vibrational mode frequencies of all six isotopomers for a methoxy-Cu-5 complex. By combining different IR detectors and optical filters, we observe many, previously undetected, weak spectral features, which we can assign as various binary overtone and combination modes. On the basis of these binary modes conclusions on the intramolecular anharmonic coupling in the adsorbate can be drawn.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
106
issue
20
pages
5200 - 5211
publisher
The American Chemical Society
external identifiers
  • wos:000175639300010
  • scopus:0037162191
ISSN
1520-5207
DOI
10.1021/jp012939s
language
English
LU publication?
yes
id
09535ba8-76f4-4498-8b7c-641616df21b8 (old id 337537)
date added to LUP
2007-08-07 09:40:37
date last changed
2017-08-20 04:15:50
@article{09535ba8-76f4-4498-8b7c-641616df21b8,
  abstract     = {Using surface infrared absorption spectroscopy, we have measured and assigned the vibrational spectra of six different methoxy isotopotners adsorbed on a Cu(100) surface in great detail. The assignments are based on ab initio calculations of the vibrational mode frequencies of all six isotopomers for a methoxy-Cu-5 complex. By combining different IR detectors and optical filters, we observe many, previously undetected, weak spectral features, which we can assign as various binary overtone and combination modes. On the basis of these binary modes conclusions on the intramolecular anharmonic coupling in the adsorbate can be drawn.},
  author       = {Andersson, Martin and Uvdal, Per and MacKerell, AD},
  issn         = {1520-5207},
  language     = {eng},
  number       = {20},
  pages        = {5200--5211},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Fundamental, binary combination, and overtone modes in methoxy adsorbed on Cu(100): Infrared spectroscopy and ab initio calculations},
  url          = {http://dx.doi.org/10.1021/jp012939s},
  volume       = {106},
  year         = {2002},
}