FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2017388548> ?p ?o ?g. }

• W2017388548 endingPage "4000" @default.
• W2017388548 startingPage "3985" @default.
• W2017388548 abstract "Most interpretations of the magnetic coupling J between two unpaired electrons rest upon simple valence models that involve essentially the ferromagnetic direct exchange contribution, Kab, and the antiferromagnetic effect of the delocalization resulting from the interaction between neutral and ionic determinants, tab, whose energy difference is U. Ab initio valence-only calculations give very poor estimates of J, whatever the definition of the magnetic orbitals, and large CI expansions are required to evaluate it properly. It is, however, possible to define valence effective Hamiltonians from the knowledge of the eigenenergies and the eigenvectors of these accurate CI calculations. When applied to four different complexes, this strategy shows that spin polarization may change the sign of the direct exchange interaction, Kab, and that dynamical correlation results in a dramatic reduction of the effective repulsion U. The present article also shows how Kab, tab, and U effective parameters can be extracted from density functional theory (DFT) calculations and that the typical overestimation of J in DFT can be attributed to an excessive lowering of the effective on-site repulsion." @default.
• W2017388548 created "2016-06-24" @default.
• W2017388548 creator A5017697249 @default.
• W2017388548 creator A5017896893 @default.
• W2017388548 creator A5020829322 @default.
• W2017388548 creator A5030063544 @default.
• W2017388548 date "2002-03-08" @default.
• W2017388548 modified "2023-10-02" @default.
• W2017388548 title "Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from <i>ab initio</i> CI and DFT calculations" @default.
• W2017388548 cites W1585843677 @default.
• W2017388548 cites W1596798169 @default.
• W2017388548 cites W1624847261 @default.
• W2017388548 cites W1648010037 @default.
• W2017388548 cites W193819276 @default.
• W2017388548 cites W1965626183 @default.
• W2017388548 cites W1966182479 @default.
• W2017388548 cites W1967659520 @default.
• W2017388548 cites W1970148666 @default.
• W2017388548 cites W1971275758 @default.
• W2017388548 cites W1975708211 @default.
• W2017388548 cites W1977468337 @default.
• W2017388548 cites W1977783398 @default.
• W2017388548 cites W1992596428 @default.
• W2017388548 cites W1993398919 @default.
• W2017388548 cites W1998478060 @default.
• W2017388548 cites W1998926192 @default.
• W2017388548 cites W2001245193 @default.
• W2017388548 cites W2001551168 @default.
• W2017388548 cites W2002606981 @default.
• W2017388548 cites W2003124202 @default.
• W2017388548 cites W2003251268 @default.
• W2017388548 cites W2009842088 @default.
• W2017388548 cites W2013079682 @default.
• W2017388548 cites W2015386681 @default.
• W2017388548 cites W2016601162 @default.
• W2017388548 cites W2023704257 @default.
• W2017388548 cites W2024292096 @default.
• W2017388548 cites W2026683877 @default.
• W2017388548 cites W2028139723 @default.
• W2017388548 cites W2029877825 @default.
• W2017388548 cites W2036524141 @default.
• W2017388548 cites W2037328368 @default.
• W2017388548 cites W2043738901 @default.
• W2017388548 cites W2044814053 @default.
• W2017388548 cites W2045952721 @default.
• W2017388548 cites W2046412723 @default.
• W2017388548 cites W2048318580 @default.
• W2017388548 cites W2049282394 @default.
• W2017388548 cites W2049453661 @default.
• W2017388548 cites W2053637464 @default.
• W2017388548 cites W2058363175 @default.
• W2017388548 cites W2060526159 @default.
• W2017388548 cites W2060653314 @default.
• W2017388548 cites W2074842027 @default.
• W2017388548 cites W2077613737 @default.
• W2017388548 cites W2079751966 @default.
• W2017388548 cites W2082820423 @default.
• W2017388548 cites W2083931774 @default.
• W2017388548 cites W2084678473 @default.
• W2017388548 cites W2084891051 @default.
• W2017388548 cites W2085065536 @default.
• W2017388548 cites W2085150881 @default.
• W2017388548 cites W2088822240 @default.
• W2017388548 cites W2088984609 @default.
• W2017388548 cites W2090155847 @default.
• W2017388548 cites W2092558677 @default.
• W2017388548 cites W2122069681 @default.
• W2017388548 cites W2131773887 @default.
• W2017388548 cites W2143981217 @default.
• W2017388548 cites W2144634100 @default.
• W2017388548 cites W2169349897 @default.
• W2017388548 cites W2950132239 @default.
• W2017388548 cites W3136132094 @default.
• W2017388548 doi "https://doi.org/10.1063/1.1446024" @default.
• W2017388548 hasPublicationYear "2002" @default.
• W2017388548 type Work @default.
• W2017388548 sameAs 2017388548 @default.
• W2017388548 citedByCount "209" @default.
• W2017388548 countsByYear W20173885482012 @default.
• W2017388548 countsByYear W20173885482013 @default.
• W2017388548 countsByYear W20173885482014 @default.
• W2017388548 countsByYear W20173885482015 @default.
• W2017388548 countsByYear W20173885482016 @default.
• W2017388548 countsByYear W20173885482017 @default.
• W2017388548 countsByYear W20173885482018 @default.
• W2017388548 countsByYear W20173885482019 @default.
• W2017388548 countsByYear W20173885482020 @default.
• W2017388548 countsByYear W20173885482021 @default.
• W2017388548 countsByYear W20173885482022 @default.
• W2017388548 countsByYear W20173885482023 @default.
• W2017388548 crossrefType "journal-article" @default.
• W2017388548 hasAuthorship W2017388548A5017697249 @default.
• W2017388548 hasAuthorship W2017388548A5017896893 @default.
• W2017388548 hasAuthorship W2017388548A5020829322 @default.
• W2017388548 hasAuthorship W2017388548A5030063544 @default.
• W2017388548 hasBestOaLocation W20173885481 @default.
• W2017388548 hasConcept C121332964 @default.
• W2017388548 hasConcept C145148216 @default.

• next