Matches in SemOpenAlex for { <https://semopenalex.org/work/W1615848311> ?p ?o ?g. }
Showing items 1 to 71 of
71
with 100 items per page.
- W1615848311 endingPage "162" @default.
- W1615848311 startingPage "153" @default.
- W1615848311 abstract "Line intensities in Raman spectra are determined by means of a modified CNDO/2 and a modified INDO method [1, 2]. Perturbation terms are developed which are inserted into the Hartree—Fock operator used in the CNDO/2 and INDO theory [3, 4] to yield the induced dipole moment as a function of the normal co-ordinate Q, from which the polarizability change upon Q is obtained. The normal co-ordinate determination is carried out with a program developed by us [5]. The influence of different basis sets on the calculated Raman intensities of phosgene, dichloromethane, tetrachloroethylene, cis-1,2-dichloroethylene and on the thiocyanate anion, all of which contain second-row elements, is investigated. We obtain the best correlation between theoretical and observed intensities if the number of basis functions is the same for each atom in a molecule. For the intensity calculation on formaldehyde, we have used the energy minimum geometries. Contrary to expectation, they do not lead to better intensities than calculations using experimental structural data. It is shown that the description of hydrogen atoms by only one 1s function is insufficient for the calculation of relative Raman intensities by the CNDO/2 and the INDO method." @default.
- W1615848311 created "2016-06-24" @default.
- W1615848311 creator A5006796135 @default.
- W1615848311 creator A5070370613 @default.
- W1615848311 date "1980-08-01" @default.
- W1615848311 modified "2023-09-27" @default.
- W1615848311 title "Calculation of relative Raman intensities" @default.
- W1615848311 cites W1963546267 @default.
- W1615848311 cites W1976085322 @default.
- W1615848311 cites W1980270619 @default.
- W1615848311 cites W2001408442 @default.
- W1615848311 cites W2005827253 @default.
- W1615848311 cites W2006041360 @default.
- W1615848311 cites W2027448458 @default.
- W1615848311 cites W2067825484 @default.
- W1615848311 cites W2087138441 @default.
- W1615848311 cites W2093696361 @default.
- W1615848311 cites W2886213969 @default.
- W1615848311 cites W3452536 @default.
- W1615848311 doi "https://doi.org/10.1016/0022-2860(80)85187-8" @default.
- W1615848311 hasPublicationYear "1980" @default.
- W1615848311 type Work @default.
- W1615848311 sameAs 1615848311 @default.
- W1615848311 citedByCount "5" @default.
- W1615848311 crossrefType "journal-article" @default.
- W1615848311 hasAuthorship W1615848311A5006796135 @default.
- W1615848311 hasAuthorship W1615848311A5070370613 @default.
- W1615848311 hasConcept C121332964 @default.
- W1615848311 hasConcept C139287275 @default.
- W1615848311 hasConcept C147597530 @default.
- W1615848311 hasConcept C173523689 @default.
- W1615848311 hasConcept C178790620 @default.
- W1615848311 hasConcept C184779094 @default.
- W1615848311 hasConcept C185592680 @default.
- W1615848311 hasConcept C32909587 @default.
- W1615848311 hasConcept C40003534 @default.
- W1615848311 hasConcept C41999313 @default.
- W1615848311 hasConcept C62520636 @default.
- W1615848311 hasConcept C95306019 @default.
- W1615848311 hasConceptScore W1615848311C121332964 @default.
- W1615848311 hasConceptScore W1615848311C139287275 @default.
- W1615848311 hasConceptScore W1615848311C147597530 @default.
- W1615848311 hasConceptScore W1615848311C173523689 @default.
- W1615848311 hasConceptScore W1615848311C178790620 @default.
- W1615848311 hasConceptScore W1615848311C184779094 @default.
- W1615848311 hasConceptScore W1615848311C185592680 @default.
- W1615848311 hasConceptScore W1615848311C32909587 @default.
- W1615848311 hasConceptScore W1615848311C40003534 @default.
- W1615848311 hasConceptScore W1615848311C41999313 @default.
- W1615848311 hasConceptScore W1615848311C62520636 @default.
- W1615848311 hasConceptScore W1615848311C95306019 @default.
- W1615848311 hasLocation W16158483111 @default.
- W1615848311 hasOpenAccess W1615848311 @default.
- W1615848311 hasPrimaryLocation W16158483111 @default.
- W1615848311 hasRelatedWork W1973393175 @default.
- W1615848311 hasRelatedWork W2025879623 @default.
- W1615848311 hasRelatedWork W2039193462 @default.
- W1615848311 hasRelatedWork W2041981084 @default.
- W1615848311 hasRelatedWork W2057622399 @default.
- W1615848311 hasRelatedWork W2070727368 @default.
- W1615848311 hasRelatedWork W2093554068 @default.
- W1615848311 hasRelatedWork W2093688023 @default.
- W1615848311 hasRelatedWork W2112994657 @default.
- W1615848311 hasRelatedWork W2138635665 @default.
- W1615848311 hasVolume "65" @default.
- W1615848311 isParatext "false" @default.
- W1615848311 isRetracted "false" @default.
- W1615848311 magId "1615848311" @default.
- W1615848311 workType "article" @default.