Dynamical and spectroscopic studies of single molecules physisorbed on graphite substrates. I. Theoretical approach

The homogeneous line shapes of the infrared spectrum of single small molecules adsorbed on a graphite substrate are determined by applying a renormalization technique to the Hamiltonian of the system. The absorption profile can be determined by using a cumulant series expansion theory to treat the d...

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Bibliographic Details
Published inThe journal of physical chemistry. B Vol. 109; pp. 11314 - 11321
Main Author Lakhlifi, Azzedine
Format Journal Article
LanguageEnglish
Published American Chemical Society 2005
Subjects
Astrophysics
Physics
Quantum Physics
Sciences of the Universe
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Summary:The homogeneous line shapes of the infrared spectrum of single small molecules adsorbed on a graphite substrate are determined by applying a renormalization technique to the Hamiltonian of the system. The absorption profile can be determined by using a cumulant series expansion theory to treat the dynamic couplings between the optical system (formed by the vibration−orientation modes of the molecule) and the bath modes (characterized by molecular translations and substrate phonons). The various causes of homogeneous broadening of the lines are studied, with emphasis on phase relaxations through orientation−phonon transfers.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp044271y