FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3022350097> ?p ?o ?g. }

• W3022350097 endingPage "4262" @default.
• W3022350097 startingPage "4253" @default.
• W3022350097 abstract "Understanding how interactions between the f orbitals and ligand orbitals in lanthanide and actinide systems affect their physical properties is the central issue in f-element chemistry. A wide variety of approaches including both theoretical and experimental tools have been used to study these relationships. Among the most widely used tools has been crystal field theory (CFT), which bridges theory and experiment in that it is a model based largely on atomic theory that is parametrized using experimental data. Crystal field theory is quite accurate for the lanthanides, due in part to the highly contracted nature of the 4f orbitals. For actinides, crystal field theory is less accurate, potentially due to the treatment of orbital mixing. In CFT, orbital mixing is handled implicitly by allowing the electron repulsion parameters (Slater Fk parameters) and the spin–orbit coupling constant to vary. As a result, orbital mixing in CFT is isotropic in that the Fk parameters and the spin–orbit coupling constant affect all f orbitals equally. This approximation works well for the lanthanides due to the limited degree of orbital mixing in these complexes. In actinide complexes, the 5f orbitals have greater overlap with the ligand orbitals, and this approximation is less accurate than in the lanthanides. Here, we report a modification of CFT that includes the effect of orbital mixing on electron repulsion and spin–orbit coupling for each f orbital. The model is applied to the tetravalent uranium hexahalide dianions and PrCl63– for which the energies of many low-lying excited states are known. The new model generally fits the data as well the traditional CFT although with fewer parameters. However, the new model does not fit the data better than the more complex CFT models of Faucher and co-workers. The results of the model show in detail how changes in overlap and orbital energies influence the energies of the bonding and antibonding orbitals." @default.
• W3022350097 created "2020-05-13" @default.
• W3022350097 creator A5017572694 @default.
• W3022350097 creator A5083068877 @default.
• W3022350097 date "2020-04-30" @default.
• W3022350097 modified "2023-10-14" @default.
• W3022350097 title "f-Orbital Mixing in the Octahedral f² Compounds UX₆^2– [X = F, Br, Cl, I] and PrCl₆^3–" @default.
• W3022350097 cites W1494455196 @default.
• W3022350097 cites W1508231562 @default.
• W3022350097 cites W1524117312 @default.
• W3022350097 cites W1566787974 @default.
• W3022350097 cites W1649894989 @default.
• W3022350097 cites W1655040123 @default.
• W3022350097 cites W1968451148 @default.
• W3022350097 cites W1972780883 @default.
• W3022350097 cites W1976420324 @default.
• W3022350097 cites W1988726578 @default.
• W3022350097 cites W1989448302 @default.
• W3022350097 cites W1990739555 @default.
• W3022350097 cites W1996895697 @default.
• W3022350097 cites W2010855947 @default.
• W3022350097 cites W2013293147 @default.
• W3022350097 cites W2018447083 @default.
• W3022350097 cites W2020152491 @default.
• W3022350097 cites W2024011040 @default.
• W3022350097 cites W2027403092 @default.
• W3022350097 cites W2028000305 @default.
• W3022350097 cites W2030461315 @default.
• W3022350097 cites W2031466370 @default.
• W3022350097 cites W2035072765 @default.
• W3022350097 cites W2039049972 @default.
• W3022350097 cites W2047156092 @default.
• W3022350097 cites W2049677585 @default.
• W3022350097 cites W2050330355 @default.
• W3022350097 cites W2050504122 @default.
• W3022350097 cites W2051756370 @default.
• W3022350097 cites W2051931813 @default.
• W3022350097 cites W2057180811 @default.
• W3022350097 cites W2057972958 @default.
• W3022350097 cites W2058768367 @default.
• W3022350097 cites W2069839767 @default.
• W3022350097 cites W2078612116 @default.
• W3022350097 cites W2083369909 @default.
• W3022350097 cites W2085113003 @default.
• W3022350097 cites W2093972725 @default.
• W3022350097 cites W2101111489 @default.
• W3022350097 cites W2102061893 @default.
• W3022350097 cites W2116213264 @default.
• W3022350097 cites W2146807394 @default.
• W3022350097 cites W2161536008 @default.
• W3022350097 cites W2166583754 @default.
• W3022350097 cites W2253129390 @default.
• W3022350097 cites W2321084666 @default.
• W3022350097 cites W2333717387 @default.
• W3022350097 cites W2494715025 @default.
• W3022350097 cites W2600057077 @default.
• W3022350097 cites W2735704220 @default.
• W3022350097 cites W2785420969 @default.
• W3022350097 cites W2789820061 @default.
• W3022350097 cites W2790643906 @default.
• W3022350097 cites W2901557283 @default.
• W3022350097 cites W3004796036 @default.
• W3022350097 cites W3112749172 @default.
• W3022350097 cites W4242483404 @default.
• W3022350097 doi "https://doi.org/10.1021/acs.jpca.0c02022" @default.
• W3022350097 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32354208" @default.
• W3022350097 hasPublicationYear "2020" @default.
• W3022350097 type Work @default.
• W3022350097 sameAs 3022350097 @default.
• W3022350097 citedByCount "6" @default.
• W3022350097 countsByYear W30223500972020 @default.
• W3022350097 countsByYear W30223500972021 @default.
• W3022350097 countsByYear W30223500972023 @default.
• W3022350097 crossrefType "journal-article" @default.
• W3022350097 hasAuthorship W3022350097A5017572694 @default.
• W3022350097 hasAuthorship W3022350097A5083068877 @default.
• W3022350097 hasBestOaLocation W30223500972 @default.
• W3022350097 hasConcept C121332964 @default.
• W3022350097 hasConcept C122290 @default.
• W3022350097 hasConcept C139358910 @default.
• W3022350097 hasConcept C145148216 @default.
• W3022350097 hasConcept C147120987 @default.
• W3022350097 hasConcept C147597530 @default.
• W3022350097 hasConcept C178790620 @default.
• W3022350097 hasConcept C183276030 @default.
• W3022350097 hasConcept C184779094 @default.
• W3022350097 hasConcept C185544564 @default.
• W3022350097 hasConcept C185592680 @default.
• W3022350097 hasConcept C189394030 @default.
• W3022350097 hasConcept C193772553 @default.
• W3022350097 hasConcept C201770740 @default.
• W3022350097 hasConcept C32909587 @default.
• W3022350097 hasConcept C57805442 @default.
• W3022350097 hasConcept C62520636 @default.
• W3022350097 hasConceptScore W3022350097C121332964 @default.
• W3022350097 hasConceptScore W3022350097C122290 @default.
• W3022350097 hasConceptScore W3022350097C139358910 @default.
• W3022350097 hasConceptScore W3022350097C145148216 @default.

• next