FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000688148> ?p ?o ?g. }

• W2000688148 endingPage "5497" @default.
• W2000688148 startingPage "5490" @default.
• W2000688148 abstract "The second-order DFT approach of Schreckenbach and Ziegler to the computation of EPR g tensors of doublet radicals (J. Phys. Chem. A 1997, 101, 3388), has been generalized to arbitrary spatially nondegenerate electronic states. The new technique is applied to a large number (47) of diatomic main-group radicals, in nΣ (n > 2) ground states. Calculated principal components, of the EPR g tensors, are in a good agreement with experiment for main group radicals, with the average errors approaching the accuracy available in experimental matrix isolation studies (VWN average absolute error: 3.8 ppt). The agreement with experiment deteriorates for the mixed, main group−transition metal radicals (VWN error: 8.1 ppt) but the major trends in Δg⊥ values are still reproduced. The approach largely breaks down for radicals containing chemical bonds between two transition metal atoms (VWN error: 30 ppt). In all cases, the calculated g tensors are insensitive to the choice of the approximate exchange-correlation functional, with the simple VWN LDA, and gradient-corrected BP86 and RPBE functionals, giving essentially identical results. As an example of the possible future applications of the technique, we examine the g-tensor of the first 3Bu excited state of the trans- cation. Our calculations for this systems agree well with the experimental results, both for the magnitudes, and for the orientations of the principal components." @default.
• W2000688148 created "2016-06-24" @default.
• W2000688148 creator A5038188328 @default.
• W2000688148 creator A5088189241 @default.
• W2000688148 date "2001-05-11" @default.
• W2000688148 modified "2023-10-16" @default.
• W2000688148 title "Calculation of the EPR g-Tensors of High-Spin Radicals with Density Functional Theory" @default.
• W2000688148 cites W1511230982 @default.
• W2000688148 cites W1654930236 @default.
• W2000688148 cites W1917449151 @default.
• W2000688148 cites W1968045584 @default.
• W2000688148 cites W1969445915 @default.
• W2000688148 cites W1971985831 @default.
• W2000688148 cites W1973414278 @default.
• W2000688148 cites W1979137502 @default.
• W2000688148 cites W1979791721 @default.
• W2000688148 cites W1981368803 @default.
• W2000688148 cites W1982903517 @default.
• W2000688148 cites W1985941517 @default.
• W2000688148 cites W1987242438 @default.
• W2000688148 cites W1991061109 @default.
• W2000688148 cites W1991149034 @default.
• W2000688148 cites W1993774897 @default.
• W2000688148 cites W1993917394 @default.
• W2000688148 cites W2001991749 @default.
• W2000688148 cites W2002022340 @default.
• W2000688148 cites W2003197238 @default.
• W2000688148 cites W2007353095 @default.
• W2000688148 cites W2007832290 @default.
• W2000688148 cites W2012718328 @default.
• W2000688148 cites W2014847565 @default.
• W2000688148 cites W2019642430 @default.
• W2000688148 cites W2021801767 @default.
• W2000688148 cites W2023926319 @default.
• W2000688148 cites W2024260604 @default.
• W2000688148 cites W2024950723 @default.
• W2000688148 cites W2030687437 @default.
• W2000688148 cites W2034837588 @default.
• W2000688148 cites W2035632466 @default.
• W2000688148 cites W2038533471 @default.
• W2000688148 cites W2040934495 @default.
• W2000688148 cites W2042765909 @default.
• W2000688148 cites W2055208155 @default.
• W2000688148 cites W2055230539 @default.
• W2000688148 cites W2055514758 @default.
• W2000688148 cites W2060373542 @default.
• W2000688148 cites W2062058269 @default.
• W2000688148 cites W2062124599 @default.
• W2000688148 cites W2063459384 @default.
• W2000688148 cites W2064647103 @default.
• W2000688148 cites W2066096020 @default.
• W2000688148 cites W2066262105 @default.
• W2000688148 cites W2066264649 @default.
• W2000688148 cites W2067147361 @default.
• W2000688148 cites W2069839767 @default.
• W2000688148 cites W2070245759 @default.
• W2000688148 cites W2073860633 @default.
• W2000688148 cites W2077272804 @default.
• W2000688148 cites W2086765893 @default.
• W2000688148 cites W2086957099 @default.
• W2000688148 cites W2099065249 @default.
• W2000688148 cites W2116441797 @default.
• W2000688148 cites W2156133866 @default.
• W2000688148 cites W2169293162 @default.
• W2000688148 cites W252744307 @default.
• W2000688148 cites W2567383174 @default.
• W2000688148 cites W2951672535 @default.
• W2000688148 cites W2952313771 @default.
• W2000688148 cites W2998093446 @default.
• W2000688148 cites W4240894980 @default.
• W2000688148 cites W2113283884 @default.
• W2000688148 doi "https://doi.org/10.1021/jp010457a" @default.
• W2000688148 hasPublicationYear "2001" @default.
• W2000688148 type Work @default.
• W2000688148 sameAs 2000688148 @default.
• W2000688148 citedByCount "67" @default.
• W2000688148 countsByYear W20006881482012 @default.
• W2000688148 countsByYear W20006881482014 @default.
• W2000688148 countsByYear W20006881482015 @default.
• W2000688148 countsByYear W20006881482016 @default.
• W2000688148 countsByYear W20006881482017 @default.
• W2000688148 countsByYear W20006881482018 @default.
• W2000688148 countsByYear W20006881482019 @default.
• W2000688148 countsByYear W20006881482020 @default.
• W2000688148 countsByYear W20006881482021 @default.
• W2000688148 crossrefType "journal-article" @default.
• W2000688148 hasAuthorship W2000688148A5038188328 @default.
• W2000688148 hasAuthorship W2000688148A5088189241 @default.
• W2000688148 hasConcept C111806078 @default.
• W2000688148 hasConcept C121332964 @default.
• W2000688148 hasConcept C139066938 @default.
• W2000688148 hasConcept C147597530 @default.
• W2000688148 hasConcept C152365726 @default.
• W2000688148 hasConcept C155281189 @default.
• W2000688148 hasConcept C161326058 @default.
• W2000688148 hasConcept C178790620 @default.
• W2000688148 hasConcept C181500209 @default.
• W2000688148 hasConcept C184779094 @default.

• next