FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2076696191> ?p ?o ?g. }

• W2076696191 endingPage "7980" @default.
• W2076696191 startingPage "7969" @default.
• W2076696191 abstract "Geometries of the gallium arsenide doublet radicals GaAs 2 , Ga 2 As, Ga 2 As 3 , Ga 3 As 2 , GaAs 4 , and Ga 4 As were optimized by the B3LYP/6-311+G(2df) method and compared with literature values. For the global minimum, as well as for isomers lying up to 0.2 eV higher, hyperfine coupling constants (HFCC) and electron-spin g-tensors were calculated. For HFCCs the B3LYP/6-311+G(2df) method was used, whereas for g-tensors second-order perturbation calculations with multireference configuration interaction wave functions and a valence triple-< basis set with polarization functions (TZVP) were performed. Generally, due to the low s-spin and high p-spin densities, A i s o values are small, and A d i p 's large. The g-shifts (Δg = g - g e ) are on the order of 100 000 ppm, caused by large spin-orbit couplings and low excitation energies. For the experimentally known Ga 2 As 3 , values calculated for the D 3 h structure are (A's in MHz, Δg's in ppm) A i s o ( 6 9 Ga) = 1325 (1524); A i s o ( 7 5 As) = -23 (65); A d i p ( 6 9 Ga) = 65 (87); A d i p ( 7 5 As) = 36 (0); Δg⊥ = -73 410 (-82 300); and Δg∥ = 6460 (0), with magnetic parameters derived from the experimental values in parentheses. Mulliken spin densities are shown to be a good measure of A d i p values. Vertical excitation energies, as obtained from the g-tensor calculations, are also tabulated." @default.
• W2076696191 created "2016-06-24" @default.
• W2076696191 creator A5018108220 @default.
• W2076696191 creator A5038332899 @default.
• W2076696191 date "2003-09-10" @default.
• W2076696191 modified "2023-09-24" @default.
• W2076696191 title "Geometries, Electronic <i>g</i>-tensor Elements, Hyperfine Coupling Constants, and Vertical Excitation Energies for Small Gallium Arsenide Doublet Radicals, Ga<i>_x</i>As<i>_y</i> (<i>x</i> + <i>y</i> = 3, 5)" @default.
• W2076696191 cites W140875412 @default.
• W2076696191 cites W1542812248 @default.
• W2076696191 cites W1628272336 @default.
• W2076696191 cites W1653312157 @default.
• W2076696191 cites W1664791239 @default.
• W2076696191 cites W1917449151 @default.
• W2076696191 cites W1969445915 @default.
• W2076696191 cites W1971985831 @default.
• W2076696191 cites W1982726361 @default.
• W2076696191 cites W1984291231 @default.
• W2076696191 cites W1986836490 @default.
• W2076696191 cites W1987599470 @default.
• W2076696191 cites W1997580313 @default.
• W2076696191 cites W2006953673 @default.
• W2076696191 cites W2007970949 @default.
• W2076696191 cites W2008610511 @default.
• W2076696191 cites W2008804702 @default.
• W2076696191 cites W2013191982 @default.
• W2076696191 cites W2024100214 @default.
• W2076696191 cites W2028022118 @default.
• W2076696191 cites W2030380628 @default.
• W2076696191 cites W2031523652 @default.
• W2076696191 cites W2033572478 @default.
• W2076696191 cites W2050749132 @default.
• W2076696191 cites W2052135648 @default.
• W2076696191 cites W2052555391 @default.
• W2076696191 cites W2057799320 @default.
• W2076696191 cites W2058089572 @default.
• W2076696191 cites W2058210956 @default.
• W2076696191 cites W2059182737 @default.
• W2076696191 cites W2062086709 @default.
• W2076696191 cites W2068056773 @default.
• W2076696191 cites W2073059463 @default.
• W2076696191 cites W2075581331 @default.
• W2076696191 cites W2077480901 @default.
• W2076696191 cites W2078897031 @default.
• W2076696191 cites W2092270913 @default.
• W2076696191 cites W2124640578 @default.
• W2076696191 cites W2322215049 @default.
• W2076696191 cites W2331208128 @default.
• W2076696191 cites W3035041204 @default.
• W2076696191 cites W4243410300 @default.
• W2076696191 cites W4253914751 @default.
• W2076696191 doi "https://doi.org/10.1021/jp035589d" @default.
• W2076696191 hasPublicationYear "2003" @default.
• W2076696191 type Work @default.
• W2076696191 sameAs 2076696191 @default.
• W2076696191 citedByCount "11" @default.
• W2076696191 countsByYear W20766961912012 @default.
• W2076696191 countsByYear W20766961912013 @default.
• W2076696191 crossrefType "journal-article" @default.
• W2076696191 hasAuthorship W2076696191A5018108220 @default.
• W2076696191 hasAuthorship W2076696191A5038332899 @default.
• W2076696191 hasConcept C121332964 @default.
• W2076696191 hasConcept C131538251 @default.
• W2076696191 hasConcept C131584629 @default.
• W2076696191 hasConcept C139066938 @default.
• W2076696191 hasConcept C147597530 @default.
• W2076696191 hasConcept C155281189 @default.
• W2076696191 hasConcept C178790620 @default.
• W2076696191 hasConcept C183276030 @default.
• W2076696191 hasConcept C184779094 @default.
• W2076696191 hasConcept C185592680 @default.
• W2076696191 hasConcept C191897082 @default.
• W2076696191 hasConcept C192562407 @default.
• W2076696191 hasConcept C2524010 @default.
• W2076696191 hasConcept C26873012 @default.
• W2076696191 hasConcept C3020698628 @default.
• W2076696191 hasConcept C33923547 @default.
• W2076696191 hasConcept C510052550 @default.
• W2076696191 hasConcept C550372918 @default.
• W2076696191 hasConcept C62520636 @default.
• W2076696191 hasConcept C83581075 @default.
• W2076696191 hasConcept C86025842 @default.
• W2076696191 hasConceptScore W2076696191C121332964 @default.
• W2076696191 hasConceptScore W2076696191C131538251 @default.
• W2076696191 hasConceptScore W2076696191C131584629 @default.
• W2076696191 hasConceptScore W2076696191C139066938 @default.
• W2076696191 hasConceptScore W2076696191C147597530 @default.
• W2076696191 hasConceptScore W2076696191C155281189 @default.
• W2076696191 hasConceptScore W2076696191C178790620 @default.
• W2076696191 hasConceptScore W2076696191C183276030 @default.
• W2076696191 hasConceptScore W2076696191C184779094 @default.
• W2076696191 hasConceptScore W2076696191C185592680 @default.
• W2076696191 hasConceptScore W2076696191C191897082 @default.
• W2076696191 hasConceptScore W2076696191C192562407 @default.
• W2076696191 hasConceptScore W2076696191C2524010 @default.
• W2076696191 hasConceptScore W2076696191C26873012 @default.
• W2076696191 hasConceptScore W2076696191C3020698628 @default.
• W2076696191 hasConceptScore W2076696191C33923547 @default.
• W2076696191 hasConceptScore W2076696191C510052550 @default.

• next