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

Prabhat K K Pandey, George C Schatz

Research output: Contribution to journalArticle


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
Pages (from-to)351-355
Number of pages5
JournalStudies in Surface Science and Catalysis
Issue numberC
Publication statusPublished - 1983


ASJC Scopus subject areas

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

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