Orientation dependence of surface enhanced Raman intensities: Results from AB initio calculations

Prabhat K.K. Pandey, George C. Schatz

Research output: Contribution to journalArticlepeer-review

Abstract

Time dependent Hartree-Fock methods have been used to calculate Raman intensities for H2 adsorbed onto a model lithium cluster as a function of the orientation of H2 relative to the cluster surface. The intensity is found to be largest for perpendicular adsorption, dropping to a small value at an intermediate angle, and then rising to a second but smaller maximum for parallel adsorption. The results are interpreted using a model which correlates enhancement to lithium cluster orbital energy shifts induced by the static quadrupole field of H2.

Original languageEnglish (US)
Pages (from-to)351-355
Number of pages5
JournalStudies in Surface Science and Catalysis
Volume14
Issue numberC
DOIs
StatePublished - 1983

Funding

* Supported by the Office of Naval Resesarch under contract N00014-79-C-0794 1 Alfred P. Sloan Fellow and Camille and Harry Deryfus Teacher - Scholar

ASJC Scopus subject areas

  • Catalysis
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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