Matches in SemOpenAlex for { <https://semopenalex.org/work/W2078112384> ?p ?o ?g. }
Showing items 1 to 70 of
70
with 100 items per page.
- W2078112384 abstract "The 'chemical mechanism' of surface enhanced Raman scattering (SERS) is investigated by quantum mechanical methods for pyridine adsorbed onto a copper cluster. Gaussian orbital based density functional theory with a B3LYP exchange-correlation functional is used to calculate the ground state structure and normal coordinates of the molecule-surface complex system, and the sum-over-states method, which uses excited state energies and dipole matrix elements from CIS (singles CI) calculations and the INDO/S semi-empirical method, is used to calculate the zero and non-zero frequency dependent polarizability derivatives that determine the Raman intensities. The cluster in these calculations is a copper tetramer whose excited state widths have been broadened to mimic interaction with bulk metal. The present method succeeds in describing the Raman spectrum of the adsorbed pyridine molecule, including changes in the spectrum that arise from adsorption on the surface, and differences between the zero frequency and finite frequency spectra. However the model is still quite primitive in its evaluation of the SERS enhancement factor." @default.
- W2078112384 created "2016-06-24" @default.
- W2078112384 creator A5064735594 @default.
- W2078112384 creator A5091830727 @default.
- W2078112384 date "2004-10-19" @default.
- W2078112384 modified "2023-09-23" @default.
- W2078112384 title "Electronic structure studies of surface-enhanced Raman scattering" @default.
- W2078112384 doi "https://doi.org/10.1117/12.561878" @default.
- W2078112384 hasPublicationYear "2004" @default.
- W2078112384 type Work @default.
- W2078112384 sameAs 2078112384 @default.
- W2078112384 citedByCount "0" @default.
- W2078112384 crossrefType "proceedings-article" @default.
- W2078112384 hasAuthorship W2078112384A5064735594 @default.
- W2078112384 hasAuthorship W2078112384A5091830727 @default.
- W2078112384 hasConcept C121332964 @default.
- W2078112384 hasConcept C139287275 @default.
- W2078112384 hasConcept C147597530 @default.
- W2078112384 hasConcept C152365726 @default.
- W2078112384 hasConcept C164866538 @default.
- W2078112384 hasConcept C169573571 @default.
- W2078112384 hasConcept C173523689 @default.
- W2078112384 hasConcept C178790620 @default.
- W2078112384 hasConcept C181500209 @default.
- W2078112384 hasConcept C184779094 @default.
- W2078112384 hasConcept C185592680 @default.
- W2078112384 hasConcept C192562407 @default.
- W2078112384 hasConcept C199360897 @default.
- W2078112384 hasConcept C32909587 @default.
- W2078112384 hasConcept C40003534 @default.
- W2078112384 hasConcept C41008148 @default.
- W2078112384 hasConcept C41999313 @default.
- W2078112384 hasConcept C62520636 @default.
- W2078112384 hasConcept C69523127 @default.
- W2078112384 hasConceptScore W2078112384C121332964 @default.
- W2078112384 hasConceptScore W2078112384C139287275 @default.
- W2078112384 hasConceptScore W2078112384C147597530 @default.
- W2078112384 hasConceptScore W2078112384C152365726 @default.
- W2078112384 hasConceptScore W2078112384C164866538 @default.
- W2078112384 hasConceptScore W2078112384C169573571 @default.
- W2078112384 hasConceptScore W2078112384C173523689 @default.
- W2078112384 hasConceptScore W2078112384C178790620 @default.
- W2078112384 hasConceptScore W2078112384C181500209 @default.
- W2078112384 hasConceptScore W2078112384C184779094 @default.
- W2078112384 hasConceptScore W2078112384C185592680 @default.
- W2078112384 hasConceptScore W2078112384C192562407 @default.
- W2078112384 hasConceptScore W2078112384C199360897 @default.
- W2078112384 hasConceptScore W2078112384C32909587 @default.
- W2078112384 hasConceptScore W2078112384C40003534 @default.
- W2078112384 hasConceptScore W2078112384C41008148 @default.
- W2078112384 hasConceptScore W2078112384C41999313 @default.
- W2078112384 hasConceptScore W2078112384C62520636 @default.
- W2078112384 hasConceptScore W2078112384C69523127 @default.
- W2078112384 hasLocation W20781123841 @default.
- W2078112384 hasOpenAccess W2078112384 @default.
- W2078112384 hasPrimaryLocation W20781123841 @default.
- W2078112384 hasRelatedWork W1973393175 @default.
- W2078112384 hasRelatedWork W2006521273 @default.
- W2078112384 hasRelatedWork W2013202575 @default.
- W2078112384 hasRelatedWork W2030071613 @default.
- W2078112384 hasRelatedWork W2056143896 @default.
- W2078112384 hasRelatedWork W2106859934 @default.
- W2078112384 hasRelatedWork W2165377227 @default.
- W2078112384 hasRelatedWork W2364139323 @default.
- W2078112384 hasRelatedWork W2810912135 @default.
- W2078112384 hasRelatedWork W2890872745 @default.
- W2078112384 isParatext "false" @default.
- W2078112384 isRetracted "false" @default.
- W2078112384 magId "2078112384" @default.
- W2078112384 workType "article" @default.