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A Theoretical Study of Vibrational Lineshapes for Simple Molecules Adsorbed on Surfaces: a Classical Trajectory Approach by T.S. Jones; S. Holloway is a Chemistry article available to read on EtoBox.
What is A Theoretical Study of Vibrational Lineshapes for Simple Molecules Adsorbed on Surfaces: a Classical Trajectory Approach about?
Abstraet--The use of classical trajectories in determining vibrational spectra for diatomic molecules adsorbed on surfaces is presented. In partieular, the effects of anharmonic coupling between high frequency intramolecular modes and low frequency frustrated translations (so called T~ processes) has been investigated. The model has been successful in interpreting the i.r. absorption spectroscopic data for CO/Pt(Ill) of HAYDEN and BRADSHAW and results for this system will be presented. To simulate effects arising from coupling to the substrate heat-bath (electron-hole pairs and phonons), a phenomenological damping has been included. This allows an estimate to be made of the relative importance of true dissipative processes (T~), to the dephasing contribution to the linewidth. 1 ff~\_~ dte i~t I(co) = ~ ~o < q(t). q(0) ). (3) NOID et al. [28] showed that eq. ( 3) is in fact equivalent
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- Author
- T.S. Jones; S. Holloway
- Publisher
- Elsevier Science; Elsevier ; Elsevier Ltd.; Pergamon Press Ltd.; Elsevier BV (ISSN 1386-1425)
- Published
- 1987
- Language
- EN
- Field
- Chemistry (Physical Sciences)