Matches in SemOpenAlex for { <https://semopenalex.org/work/W2004226779> ?p ?o ?g. }
Showing items 1 to 92 of
92
with 100 items per page.
- W2004226779 endingPage "1691" @default.
- W2004226779 startingPage "1681" @default.
- W2004226779 abstract "The ESR parameters of the cations Be+ 2, Mg+ 2, Ca+ 2, BeMg+, BeCa+, MgCa+ and the mixed radicals ZBe, ZMg, ZCa (Z = Li, Na, K), all having a X 2Σ+ u(1σ2 g1σu)/X 2Σ+(1σ22σ) ground state, have been studied theoretically. The A iso and A dip constants have been calculated with UHF, CISD, MP2, B3LYP, PW91PW91 wavefunctions, and 6–311+G(2df) basis sets. The electron spin g factors (magnetic moment μs) have been evaluated from correlated (MRDCI) wavefunctions, using a Hamiltonian based on Breit-Pauli theory with perturbation expansions up to second order, and 6–311 + G(2d) basis sets. As expected for s-rich radicals, the hyperfine spectra are governed by the A iso terms. Both Δg∥ and Δg⊥ values are negative, but Δg∥ lies close to zero. For Δg⊥, the coupling with 1 2Π(u) dominates the sum-over-states expansions. Although the singly occupied MOs (SOMO) are mostly of s character, the |Δg⊥| are relatively large, up to 5200 ppm for cationic, and up to 7850 ppm for neutral radicals. These large values are caused by low excitation energies and high magnetic transition moments, the latter due to the fact that the σ∗(s-s) SOMO has the same nodal properties as a pσ orbital. Of the radicals considered here, an ESR spectrum is available only for Mg+ 2. Our theoretical A iso of −287 MHz reproduces well the matrix result (-291 MHz). Calculated values of −10 ppm for Δg∥ and of −1280 ppm for Δg⊥ give an average 〈Δg〉 = −860 ppm that lies within the experimental range of −600(±300) ppm in Ne, and of −1300(±500) ppm in Ar matrices." @default.
- W2004226779 created "2016-06-24" @default.
- W2004226779 creator A5038332899 @default.
- W2004226779 creator A5044795435 @default.
- W2004226779 date "2002-06-10" @default.
- W2004226779 modified "2023-09-26" @default.
- W2004226779 title "Theoretical study of hyperfine coupling constants and electron spin<i>g</i>factors for X<sup>2</sup>Σ<sup>+</sup>diatomics from Groups 1 and 2" @default.
- W2004226779 cites W116727807 @default.
- W2004226779 cites W1503993102 @default.
- W2004226779 cites W1917449151 @default.
- W2004226779 cites W1995298731 @default.
- W2004226779 cites W2004204295 @default.
- W2004226779 cites W2005077804 @default.
- W2004226779 cites W2012958741 @default.
- W2004226779 cites W2024075205 @default.
- W2004226779 cites W2028924358 @default.
- W2004226779 cites W2040290773 @default.
- W2004226779 cites W2055514758 @default.
- W2004226779 cites W2072702630 @default.
- W2004226779 cites W2083543975 @default.
- W2004226779 cites W2086957099 @default.
- W2004226779 cites W2117894566 @default.
- W2004226779 cites W4237864901 @default.
- W2004226779 cites W4242304710 @default.
- W2004226779 cites W4243331376 @default.
- W2004226779 doi "https://doi.org/10.1080/00268970110101347" @default.
- W2004226779 hasPublicationYear "2002" @default.
- W2004226779 type Work @default.
- W2004226779 sameAs 2004226779 @default.
- W2004226779 citedByCount "18" @default.
- W2004226779 countsByYear W20042267792013 @default.
- W2004226779 countsByYear W20042267792015 @default.
- W2004226779 countsByYear W20042267792017 @default.
- W2004226779 countsByYear W20042267792018 @default.
- W2004226779 countsByYear W20042267792020 @default.
- W2004226779 countsByYear W20042267792021 @default.
- W2004226779 crossrefType "journal-article" @default.
- W2004226779 hasAuthorship W2004226779A5038332899 @default.
- W2004226779 hasAuthorship W2004226779A5044795435 @default.
- W2004226779 hasConcept C113603373 @default.
- W2004226779 hasConcept C121332964 @default.
- W2004226779 hasConcept C126255220 @default.
- W2004226779 hasConcept C130787639 @default.
- W2004226779 hasConcept C131538251 @default.
- W2004226779 hasConcept C139066938 @default.
- W2004226779 hasConcept C147120987 @default.
- W2004226779 hasConcept C178790620 @default.
- W2004226779 hasConcept C183276030 @default.
- W2004226779 hasConcept C184779094 @default.
- W2004226779 hasConcept C185592680 @default.
- W2004226779 hasConcept C33923547 @default.
- W2004226779 hasConcept C4839761 @default.
- W2004226779 hasConcept C54553102 @default.
- W2004226779 hasConcept C62520636 @default.
- W2004226779 hasConcept C69523127 @default.
- W2004226779 hasConceptScore W2004226779C113603373 @default.
- W2004226779 hasConceptScore W2004226779C121332964 @default.
- W2004226779 hasConceptScore W2004226779C126255220 @default.
- W2004226779 hasConceptScore W2004226779C130787639 @default.
- W2004226779 hasConceptScore W2004226779C131538251 @default.
- W2004226779 hasConceptScore W2004226779C139066938 @default.
- W2004226779 hasConceptScore W2004226779C147120987 @default.
- W2004226779 hasConceptScore W2004226779C178790620 @default.
- W2004226779 hasConceptScore W2004226779C183276030 @default.
- W2004226779 hasConceptScore W2004226779C184779094 @default.
- W2004226779 hasConceptScore W2004226779C185592680 @default.
- W2004226779 hasConceptScore W2004226779C33923547 @default.
- W2004226779 hasConceptScore W2004226779C4839761 @default.
- W2004226779 hasConceptScore W2004226779C54553102 @default.
- W2004226779 hasConceptScore W2004226779C62520636 @default.
- W2004226779 hasConceptScore W2004226779C69523127 @default.
- W2004226779 hasIssue "11" @default.
- W2004226779 hasLocation W20042267791 @default.
- W2004226779 hasOpenAccess W2004226779 @default.
- W2004226779 hasPrimaryLocation W20042267791 @default.
- W2004226779 hasRelatedWork W1965395626 @default.
- W2004226779 hasRelatedWork W1970709865 @default.
- W2004226779 hasRelatedWork W1997780457 @default.
- W2004226779 hasRelatedWork W2003591690 @default.
- W2004226779 hasRelatedWork W2016676886 @default.
- W2004226779 hasRelatedWork W2039314672 @default.
- W2004226779 hasRelatedWork W2316218170 @default.
- W2004226779 hasRelatedWork W2560750640 @default.
- W2004226779 hasRelatedWork W2883732756 @default.
- W2004226779 hasRelatedWork W2058047189 @default.
- W2004226779 hasVolume "100" @default.
- W2004226779 isParatext "false" @default.
- W2004226779 isRetracted "false" @default.
- W2004226779 magId "2004226779" @default.
- W2004226779 workType "article" @default.