FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3100345436> ?p ?o ?g. }

• W3100345436 endingPage "12791" @default.
• W3100345436 startingPage "12789" @default.
• W3100345436 abstract "It has been known for quite some time that approximate density functional (ADF) theories fail disastrously when describing the dissociative symmetric radical cations R(2)(+). By considering this dissociation limit, previous work has shown that Hartree-Fock (HF) theory favors the R(+1)-R(0) charge distribution, whereas DF approximations favor the R(+0.5)-R(+0.5). Yet, general quantum mechanical principles indicate that both these (as well as all intermediate) average charge distributions are asymptotically energy degenerate. Thus, HF and ADF theories mistakenly break the symmetry but in a contradicting way. In this letter, we show how to construct system-dependent long-range corrected (LC) density functionals that can successfully treat this class of molecules, avoiding the spurious symmetry breaking. Examples and comparisons to experimental data is given for R = H, He, and Ne, and it is shown that the new LC theory improves considerably the theoretical description of the R(2)(+) bond properties, the long-range form of the asymptotic potential curve, and the atomic polarizability. The broader impact of this finding is discussed as well, and it is argued that the widespread semiempirical approach which advocates treating the LC parameter as a system-independent parameter is in fact inappropriate under general circumstances." @default.
• W3100345436 created "2020-11-23" @default.
• W3100345436 creator A5028125806 @default.
• W3100345436 creator A5080673316 @default.
• W3100345436 date "2008-10-04" @default.
• W3100345436 modified "2023-09-27" @default.
• W3100345436 title "A Density Functional Theory for Symmetric Radical Cations from Bonding to Dissociation" @default.
• W3100345436 cites W1643643809 @default.
• W3100345436 cites W1964968027 @default.
• W3100345436 cites W1968241508 @default.
• W3100345436 cites W1971063822 @default.
• W3100345436 cites W1982356449 @default.
• W3100345436 cites W1989567676 @default.
• W3100345436 cites W1991713655 @default.
• W3100345436 cites W1996943850 @default.
• W3100345436 cites W1997012750 @default.
• W3100345436 cites W2000798385 @default.
• W3100345436 cites W2009018767 @default.
• W3100345436 cites W2023271753 @default.
• W3100345436 cites W2033212594 @default.
• W3100345436 cites W2044913987 @default.
• W3100345436 cites W2045162020 @default.
• W3100345436 cites W2046002177 @default.
• W3100345436 cites W2062852634 @default.
• W3100345436 cites W2069006374 @default.
• W3100345436 cites W2079524176 @default.
• W3100345436 cites W2086458318 @default.
• W3100345436 cites W2086957099 @default.
• W3100345436 cites W2092273957 @default.
• W3100345436 cites W2099241086 @default.
• W3100345436 cites W2120901082 @default.
• W3100345436 cites W2129919603 @default.
• W3100345436 cites W2135261522 @default.
• W3100345436 cites W2149610449 @default.
• W3100345436 cites W3100644727 @default.
• W3100345436 doi "https://doi.org/10.1021/jp803606n" @default.
• W3100345436 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18834098" @default.
• W3100345436 hasPublicationYear "2008" @default.
• W3100345436 type Work @default.
• W3100345436 sameAs 3100345436 @default.
• W3100345436 citedByCount "45" @default.
• W3100345436 countsByYear W31003454362012 @default.
• W3100345436 countsByYear W31003454362013 @default.
• W3100345436 countsByYear W31003454362014 @default.
• W3100345436 countsByYear W31003454362015 @default.
• W3100345436 countsByYear W31003454362016 @default.
• W3100345436 countsByYear W31003454362017 @default.
• W3100345436 countsByYear W31003454362018 @default.
• W3100345436 countsByYear W31003454362020 @default.
• W3100345436 countsByYear W31003454362021 @default.
• W3100345436 crossrefType "journal-article" @default.
• W3100345436 hasAuthorship W3100345436A5028125806 @default.
• W3100345436 hasAuthorship W3100345436A5080673316 @default.
• W3100345436 hasBestOaLocation W31003454362 @default.
• W3100345436 hasConcept C102931765 @default.
• W3100345436 hasConcept C105795698 @default.
• W3100345436 hasConcept C121332964 @default.
• W3100345436 hasConcept C121864883 @default.
• W3100345436 hasConcept C139287275 @default.
• W3100345436 hasConcept C147597530 @default.
• W3100345436 hasConcept C147789679 @default.
• W3100345436 hasConcept C152365726 @default.
• W3100345436 hasConcept C159985019 @default.
• W3100345436 hasConcept C184779094 @default.
• W3100345436 hasConcept C185592680 @default.
• W3100345436 hasConcept C192562407 @default.
• W3100345436 hasConcept C204323151 @default.
• W3100345436 hasConcept C22693506 @default.
• W3100345436 hasConcept C32909587 @default.
• W3100345436 hasConcept C33923547 @default.
• W3100345436 hasConcept C62396407 @default.
• W3100345436 hasConcept C62520636 @default.
• W3100345436 hasConcept C72319582 @default.
• W3100345436 hasConcept C97256817 @default.
• W3100345436 hasConceptScore W3100345436C102931765 @default.
• W3100345436 hasConceptScore W3100345436C105795698 @default.
• W3100345436 hasConceptScore W3100345436C121332964 @default.
• W3100345436 hasConceptScore W3100345436C121864883 @default.
• W3100345436 hasConceptScore W3100345436C139287275 @default.
• W3100345436 hasConceptScore W3100345436C147597530 @default.
• W3100345436 hasConceptScore W3100345436C147789679 @default.
• W3100345436 hasConceptScore W3100345436C152365726 @default.
• W3100345436 hasConceptScore W3100345436C159985019 @default.
• W3100345436 hasConceptScore W3100345436C184779094 @default.
• W3100345436 hasConceptScore W3100345436C185592680 @default.
• W3100345436 hasConceptScore W3100345436C192562407 @default.
• W3100345436 hasConceptScore W3100345436C204323151 @default.
• W3100345436 hasConceptScore W3100345436C22693506 @default.
• W3100345436 hasConceptScore W3100345436C32909587 @default.
• W3100345436 hasConceptScore W3100345436C33923547 @default.
• W3100345436 hasConceptScore W3100345436C62396407 @default.
• W3100345436 hasConceptScore W3100345436C62520636 @default.
• W3100345436 hasConceptScore W3100345436C72319582 @default.
• W3100345436 hasConceptScore W3100345436C97256817 @default.
• W3100345436 hasIssue "50" @default.
• W3100345436 hasLocation W31003454361 @default.
• W3100345436 hasLocation W31003454362 @default.
• W3100345436 hasLocation W31003454363 @default.

• next