Anharmonic resonances in the C-H stretch region of ethoxy adsorbed on W(110): vibrational spectroscopy and calculations
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/307990
- author
- Andersson, Martin LU ; Asmundsson, R and Uvdal, Per LU
- organization
- publishing date
- 2003
- 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)
- conference location
- Malmö, Sweden
- conference dates
- 2002-06-24 - 2002-06-28
- external identifiers
-
- wos:000183705900038
- scopus:0037508811
- ISSN
- 0039-6028
- DOI
- 10.1016/S0039-6028(03)00185-7
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Department of Chemistry (011001220), Chemical Physics (S) (011001060)
- id
- 6e476634-8487-49c9-a562-f55719e6ccfe (old id 307990)
- date added to LUP
- 2016-04-01 15:21:36
- date last changed
- 2022-01-28 04:59:38
@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}}, keywords = {{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/10.1016/S0039-6028(03)00185-7}}, doi = {{10.1016/S0039-6028(03)00185-7}}, volume = {{532-535}}, year = {{2003}}, }