Matches in SemOpenAlex for { <https://semopenalex.org/work/W2953384994> ?p ?o ?g. }
Showing items 1 to 83 of
83
with 100 items per page.
- W2953384994 abstract "Ab initio and semiempirical molecular orbital methods have been used to calculate the bulk and surface Raman and hyperRaman spectra of pyridine. Similar calculations for benzene are also reported. For both molecules, we compare the results with available bulk and surface experiments. In all calculations, the polarizability and hyperpolarizability derivatives are evaluated using normal coordinates that are obtained from Hartree–Fock (HF) calculations. The Raman results are somewhat sensitive to the basis set used in determining the normal coordinates, and the hyper‐Raman spectra are strongly sensitive. The Raman and hyper‐Raman spectra have been calculated at zero frequency using HF methods (GAUSSIAN 90), and finite frequency using INDO (intermediate neglect of differential overlap) methods (zindo). The frequency dependence of the results is found to be minor. Comparisons with experiment indicate that the inclusion of diffuse basis functions is crucial to the accuracy of the HF calculations. For such basis sets, the benzene Raman and hyper‐Raman spectra provided by HF are in excellent agreement with experiment. Raman spectra from HF for pyridine also agree well, but hyper‐Raman spectra agree only in part. Changes in Raman and hyper‐Raman spectra calculated in going from bulk to surface generally agree with observations. The corresponding bulk and surface spectra from zindo are usually less accurate, especially the hyper‐Raman spectra, and especially the out of plane modes. Estimates of the surface hyper‐Raman enhancement factor are in the range 1011–1012 for pyridine on silver electrodes." @default.
- W2953384994 created "2019-06-27" @default.
- W2953384994 creator A5011868370 @default.
- W2953384994 creator A5064735594 @default.
- W2953384994 date "2010-08-21" @default.
- W2953384994 modified "2023-09-27" @default.
- W2953384994 title "ChemInform Abstract: Ab initio and Semiempirical Molecular Orbital Studies of Surface Enhanced and Bulk Hyper-Raman Scattering from Pyridine." @default.
- W2953384994 cites W1991017022 @default.
- W2953384994 doi "https://doi.org/10.1002/chin.199302050" @default.
- W2953384994 hasPublicationYear "2010" @default.
- W2953384994 type Work @default.
- W2953384994 sameAs 2953384994 @default.
- W2953384994 citedByCount "0" @default.
- W2953384994 crossrefType "journal-article" @default.
- W2953384994 hasAuthorship W2953384994A5011868370 @default.
- W2953384994 hasAuthorship W2953384994A5064735594 @default.
- W2953384994 hasConcept C113196181 @default.
- W2953384994 hasConcept C120665830 @default.
- W2953384994 hasConcept C121332964 @default.
- W2953384994 hasConcept C1276947 @default.
- W2953384994 hasConcept C139287275 @default.
- W2953384994 hasConcept C147597530 @default.
- W2953384994 hasConcept C152365726 @default.
- W2953384994 hasConcept C169573571 @default.
- W2953384994 hasConcept C178790620 @default.
- W2953384994 hasConcept C183971685 @default.
- W2953384994 hasConcept C185592680 @default.
- W2953384994 hasConcept C24123453 @default.
- W2953384994 hasConcept C2778627677 @default.
- W2953384994 hasConcept C2780694488 @default.
- W2953384994 hasConcept C2781442258 @default.
- W2953384994 hasConcept C32909587 @default.
- W2953384994 hasConcept C40003534 @default.
- W2953384994 hasConcept C41999313 @default.
- W2953384994 hasConcept C4839761 @default.
- W2953384994 hasConcept C65956243 @default.
- W2953384994 hasConceptScore W2953384994C113196181 @default.
- W2953384994 hasConceptScore W2953384994C120665830 @default.
- W2953384994 hasConceptScore W2953384994C121332964 @default.
- W2953384994 hasConceptScore W2953384994C1276947 @default.
- W2953384994 hasConceptScore W2953384994C139287275 @default.
- W2953384994 hasConceptScore W2953384994C147597530 @default.
- W2953384994 hasConceptScore W2953384994C152365726 @default.
- W2953384994 hasConceptScore W2953384994C169573571 @default.
- W2953384994 hasConceptScore W2953384994C178790620 @default.
- W2953384994 hasConceptScore W2953384994C183971685 @default.
- W2953384994 hasConceptScore W2953384994C185592680 @default.
- W2953384994 hasConceptScore W2953384994C24123453 @default.
- W2953384994 hasConceptScore W2953384994C2778627677 @default.
- W2953384994 hasConceptScore W2953384994C2780694488 @default.
- W2953384994 hasConceptScore W2953384994C2781442258 @default.
- W2953384994 hasConceptScore W2953384994C32909587 @default.
- W2953384994 hasConceptScore W2953384994C40003534 @default.
- W2953384994 hasConceptScore W2953384994C41999313 @default.
- W2953384994 hasConceptScore W2953384994C4839761 @default.
- W2953384994 hasConceptScore W2953384994C65956243 @default.
- W2953384994 hasLocation W29533849941 @default.
- W2953384994 hasOpenAccess W2953384994 @default.
- W2953384994 hasPrimaryLocation W29533849941 @default.
- W2953384994 hasRelatedWork W1969911550 @default.
- W2953384994 hasRelatedWork W1973184203 @default.
- W2953384994 hasRelatedWork W1975653405 @default.
- W2953384994 hasRelatedWork W1979125776 @default.
- W2953384994 hasRelatedWork W1982769300 @default.
- W2953384994 hasRelatedWork W1990770567 @default.
- W2953384994 hasRelatedWork W1999742663 @default.
- W2953384994 hasRelatedWork W2000042926 @default.
- W2953384994 hasRelatedWork W2003288993 @default.
- W2953384994 hasRelatedWork W2003808001 @default.
- W2953384994 hasRelatedWork W2017332395 @default.
- W2953384994 hasRelatedWork W2028126439 @default.
- W2953384994 hasRelatedWork W2035222004 @default.
- W2953384994 hasRelatedWork W2041364251 @default.
- W2953384994 hasRelatedWork W2047730125 @default.
- W2953384994 hasRelatedWork W2051129881 @default.
- W2953384994 hasRelatedWork W2068070560 @default.
- W2953384994 hasRelatedWork W2071673282 @default.
- W2953384994 hasRelatedWork W2117197860 @default.
- W2953384994 hasRelatedWork W2319705924 @default.
- W2953384994 isParatext "false" @default.
- W2953384994 isRetracted "false" @default.
- W2953384994 magId "2953384994" @default.
- W2953384994 workType "article" @default.