FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1609968331> ?p ?o ?g. }

• W1609968331 endingPage "3790" @default.
• W1609968331 startingPage "3785" @default.
• W1609968331 abstract "It is widely believed that impurity–ligand bond distances in lanthanide (Ln) and actinide (An) doped crystals, are larger in the fn−1d1 energy levels than in the fn ones. This idea, which was not justified and is probably based on the fact that Ln 5d (An 6d) orbitals have a radial extent much larger than Ln 4f (An 5f ) orbitals, has been neither confirmed nor rejected experimentally in spite of the fact that a very large number of absorption/emission spectroscopic studies on f-element doped hosts exist, because the band shapes depend on the square of the bond length offsets between initial and final electronic states. Recent quantum chemical calculations on Ln and An impurities in fluoride and chloride cubic hosts, which considered host embedding, dynamic electron correlation, and relativistic spin–free and spin–orbit coupling effects, have shown that impurity–ligand bond distances are classified in three sets according to their configuration, with the following trend: Re[fn−1d(t2g)1]<Re[fn]<Re[fn−1d(eg)1], in contradiction with the assumed expectations. In this paper we give an interpretation of this, on the basis of a constrained space orbital variation analysis of the chemical bond in states of the fn, fn−1d(t2g)1, and fn−1d(eg)1 configurations of four model systems: Cs2NaYCl6:Ce3+, Cs2NaYCl6:Pr3+, Cs2ZrCl6:Pa4+, and Cs2ZrCl6:U4+. The analysis shows that the basic difference between fn and fn−1d1 configurations regarding bond effects which are responsible for the bond distance is that, in the former, all the open-shell electrons are shielded from the ligands by the 5p (6p) filled shell and the bond length is determined by closed-shell interactions between the outermost Ln 5p6 (An 6p6) shell and the ligands, whereas in the latter one electron has crossed the 5p (6p) barrier and is much more exposed to bonding interactions with the ligands, at the same time that an internal 4f (5f ) hole has been created which induces ligand to Ln (An) charge transfer, all of it resulting in the shown trends." @default.
• W1609968331 created "2016-06-24" @default.
• W1609968331 creator A5062139376 @default.
• W1609968331 creator A5084976307 @default.
• W1609968331 date "2003-08-15" @default.
• W1609968331 modified "2023-09-23" @default.
• W1609968331 title "Quantum chemical analysis of the bond lengths in fn and fn−1d1 states of Ce3+, Pr3+, Pa4+, and U4+ defects in chloride hosts" @default.
• W1609968331 cites W1494455196 @default.
• W1609968331 cites W1638555324 @default.
• W1609968331 cites W1667476507 @default.
• W1609968331 cites W1969767078 @default.
• W1609968331 cites W1970307557 @default.
• W1609968331 cites W1983997289 @default.
• W1609968331 cites W1992023529 @default.
• W1609968331 cites W1994828500 @default.
• W1609968331 cites W2002018491 @default.
• W1609968331 cites W2004591668 @default.
• W1609968331 cites W2004891806 @default.
• W1609968331 cites W2005274546 @default.
• W1609968331 cites W2006132459 @default.
• W1609968331 cites W2006274152 @default.
• W1609968331 cites W2011282033 @default.
• W1609968331 cites W2013704980 @default.
• W1609968331 cites W2035139032 @default.
• W1609968331 cites W2035780524 @default.
• W1609968331 cites W2035874740 @default.
• W1609968331 cites W2039991811 @default.
• W1609968331 cites W2041186258 @default.
• W1609968331 cites W2041987689 @default.
• W1609968331 cites W2045673895 @default.
• W1609968331 cites W2046606019 @default.
• W1609968331 cites W2058743985 @default.
• W1609968331 cites W2058902796 @default.
• W1609968331 cites W2068154176 @default.
• W1609968331 cites W2072326501 @default.
• W1609968331 cites W2072456586 @default.
• W1609968331 cites W2084472180 @default.
• W1609968331 cites W2086186532 @default.
• W1609968331 cites W2088950267 @default.
• W1609968331 cites W2116428732 @default.
• W1609968331 cites W2382592196 @default.
• W1609968331 cites W2497812304 @default.
• W1609968331 cites W934494725 @default.
• W1609968331 doi "https://doi.org/10.1063/1.1590952" @default.
• W1609968331 hasPublicationYear "2003" @default.
• W1609968331 type Work @default.
• W1609968331 sameAs 1609968331 @default.
• W1609968331 citedByCount "50" @default.
• W1609968331 countsByYear W16099683312013 @default.
• W1609968331 countsByYear W16099683312015 @default.
• W1609968331 countsByYear W16099683312016 @default.
• W1609968331 countsByYear W16099683312017 @default.
• W1609968331 countsByYear W16099683312018 @default.
• W1609968331 countsByYear W16099683312019 @default.
• W1609968331 countsByYear W16099683312020 @default.
• W1609968331 countsByYear W16099683312021 @default.
• W1609968331 countsByYear W16099683312022 @default.
• W1609968331 countsByYear W16099683312023 @default.
• W1609968331 crossrefType "journal-article" @default.
• W1609968331 hasAuthorship W1609968331A5062139376 @default.
• W1609968331 hasAuthorship W1609968331A5084976307 @default.
• W1609968331 hasBestOaLocation W16099683312 @default.
• W1609968331 hasConcept C115624301 @default.
• W1609968331 hasConcept C121332964 @default.
• W1609968331 hasConcept C124600460 @default.
• W1609968331 hasConcept C147120987 @default.
• W1609968331 hasConcept C147597530 @default.
• W1609968331 hasConcept C155860418 @default.
• W1609968331 hasConcept C178213299 @default.
• W1609968331 hasConcept C178790620 @default.
• W1609968331 hasConcept C184779094 @default.
• W1609968331 hasConcept C185592680 @default.
• W1609968331 hasConcept C189394030 @default.
• W1609968331 hasConcept C62520636 @default.
• W1609968331 hasConcept C8010536 @default.
• W1609968331 hasConcept C86025842 @default.
• W1609968331 hasConceptScore W1609968331C115624301 @default.
• W1609968331 hasConceptScore W1609968331C121332964 @default.
• W1609968331 hasConceptScore W1609968331C124600460 @default.
• W1609968331 hasConceptScore W1609968331C147120987 @default.
• W1609968331 hasConceptScore W1609968331C147597530 @default.
• W1609968331 hasConceptScore W1609968331C155860418 @default.
• W1609968331 hasConceptScore W1609968331C178213299 @default.
• W1609968331 hasConceptScore W1609968331C178790620 @default.
• W1609968331 hasConceptScore W1609968331C184779094 @default.
• W1609968331 hasConceptScore W1609968331C185592680 @default.
• W1609968331 hasConceptScore W1609968331C189394030 @default.
• W1609968331 hasConceptScore W1609968331C62520636 @default.
• W1609968331 hasConceptScore W1609968331C8010536 @default.
• W1609968331 hasConceptScore W1609968331C86025842 @default.
• W1609968331 hasIssue "7" @default.
• W1609968331 hasLocation W16099683311 @default.
• W1609968331 hasLocation W16099683312 @default.
• W1609968331 hasOpenAccess W1609968331 @default.
• W1609968331 hasPrimaryLocation W16099683311 @default.
• W1609968331 hasRelatedWork W1647762882 @default.
• W1609968331 hasRelatedWork W1968916306 @default.
• W1609968331 hasRelatedWork W2026512743 @default.

• next