First-Principle Calculations of the Experimental Vibrational Spectrum of a Surface Adsorbate: Anharmonic Resonance Coupling between Fundamental and Binary Modes.
(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
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/128116
- author
- Andersson, M P and Uvdal, Per LU
- organization
- publishing date
- 2003
- 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
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
- id
- 9cfe828e-7a13-4927-a38e-6227f1bd14dc (old id 128116)
- date added to LUP
- 2016-04-01 11:44:08
- date last changed
- 2022-01-26 17:28:47
@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}}, doi = {{10.1103/PhysRevLett.90.076103}}, volume = {{90}}, year = {{2003}}, }