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

Prabhat K.K. Pandey; George C. Schatz

doi:10.1016/S0167-2991(09)61076-4

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

Prabhat K.K. Pandey, George C. Schatz

Chemistry

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	351-355
Number of pages	5
Journal	Studies in Surface Science and Catalysis
Volume	14
Issue number	C
DOIs	https://doi.org/10.1016/S0167-2991(09)61076-4
State	Published - 1983

ASJC Scopus subject areas

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

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title = "Orientation dependence of surface enhanced Raman intensities: Results from AB initio calculations",

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.",

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year = "1983",

doi = "10.1016/S0167-2991(09)61076-4",

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T2 - Results from AB initio calculations

AU - Pandey, Prabhat K.K.

AU - Schatz, George C.

PY - 1983

Y1 - 1983

N2 - 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.

AB - 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.

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JF - Studies in Surface Science and Catalysis

SN - 0167-2991

IS - C

ER -

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

Abstract

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