Multiple coherent states semiclassical representation for first principles molecular dynamics and dipole absorption spectra calculations of lateral interactions for CO on Cu(100)
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Data di Pubblicazione:
2010
Citazione:
Multiple coherent states semiclassical representation for first principles molecular dynamics and dipole absorption spectra calculations of lateral interactions for CO on Cu(100) / M. Ceotto, D. Dell'Angelo, G.F. Tantardini. ((Intervento presentato al 39. convegno Congresso di Chimica Fisica tenutosi a Stresa nel 2010.
Abstract:
Lateral interactions between carbon monoxide molecules adsorbed on Cu(100) surfaces and CO2 power spectrum are investigated via semiclassical initial value representation (SCIVR) molecular dynamics. An analytical potential is extended to include long range
dipole interactions between coadsorbed
molecules. Then, the dipole absorption spectra for several coadsorbed molecules are calculated using the multiple coherent states approximation of the time-averaging
representation of the SCIVR propagator. Results show strong resonances between coadsorbed molecules as observed by past experiments. Resonances turn into dephasing when isotope substitutions are performed. On
Figure the absorption spectrum of CO
atoms adsorbed in a realistic 0.5 monolayer
fashion is reported without dipole coupling
on, dipole coupled isotopic mixitures on and the resonant layer, i.e. without isotope substititions. Instead, the CO2 spectrum is calculated on-the-fly and the strong anharmonic Fermi resonances are faithfully reproduced.
Tipologia IRIS:
14 - Intervento a convegno non pubblicato
Keywords:
spectrum ; first principles ; semiclassical ; molecular dynamics
Elenco autori:
M. Ceotto, D. Dell'Angelo, G.F. Tantardini
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