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.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Materials Chemistry
- Surfaces, Coatings and Films