Orientation dependence of surface enhanced raman intensities: results from ab initio calculations

Prabhat K K Pandey, George C Schatz

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Time dependent Hartree-Fock methods have been used to calculate Raman intensifies 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
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume29
Issue number1
DOIs
Publication statusPublished - 1983

Fingerprint

Lithium
Adsorption
lithium
adsorption
quadrupoles
orbitals
augmentation
shift
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Orientation dependence of surface enhanced raman intensities : results from ab initio calculations. / Pandey, Prabhat K K; Schatz, George C.

In: Journal of Electron Spectroscopy and Related Phenomena, Vol. 29, No. 1, 1983, p. 351-355.

Research output: Contribution to journalArticle

@article{6ce39a39d3d1459dab238c3a5b38fee0,
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 intensifies 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.",
author = "Pandey, {Prabhat K K} and Schatz, {George C}",
year = "1983",
doi = "10.1016/0368-2048(83)80087-5",
language = "English",
volume = "29",
pages = "351--355",
journal = "Journal of Electron Spectroscopy and Related Phenomena",
issn = "0368-2048",
publisher = "Elsevier",
number = "1",

}

TY - JOUR

T1 - Orientation dependence of surface enhanced raman intensities

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 intensifies 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 intensifies 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.

UR - http://www.scopus.com/inward/record.url?scp=49049127686&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=49049127686&partnerID=8YFLogxK

U2 - 10.1016/0368-2048(83)80087-5

DO - 10.1016/0368-2048(83)80087-5

M3 - Article

AN - SCOPUS:49049127686

VL - 29

SP - 351

EP - 355

JO - Journal of Electron Spectroscopy and Related Phenomena

JF - Journal of Electron Spectroscopy and Related Phenomena

SN - 0368-2048

IS - 1

ER -