FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2168778207> ?p ?o ?g. }

• W2168778207 endingPage "920" @default.
• W2168778207 startingPage "907" @default.
• W2168778207 abstract "The molecular structures, electron affinities, and dissociation energies of the As(n)/As(-) (n) (n = 1-5) species have been examined using six density functional theory (DFT) methods. The basis set used in this work is of double-zeta plus polarization quality with additional diffuse s- and p-type functions, denoted DZP++. These methods have been carefully calibrated (Chem Rev 2002, 102, 231) for the prediction of electron affinities. The geometries are fully optimized with each DFT method independently. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EA(ad)), the vertical electron affinity (EA(vert)), and the vertical detachment energy (VDE). The first dissociation energies D(e)(As(n-1)-As) for the neutral As(n) species, as well as those D(e)(As(-) (n-1)-As) and D(e) (As(n-1)-As(-)) for the anionic As(-) (n) species, have also been reported. The most reliable adiabatic electron affinities, obtained at the DZP++ BLYP level of theory, are 0.90 (As), 0.74 (As(2)), 1.30 (As(3)), 0.49 (As(4)), and 3.03 eV (As(5)), respectively. These EA(ad) values for As, As(2), and As(4) are in good agreement with experiment (average absolute error 0.09 eV), but that for As(3) is a bit smaller than the experimental value (1.45 +/- 0.03 eV). The first dissociation energies for the neutral arsenic clusters predicted by the B3LYP method are 3.93 eV (As(2)), 2.04 eV (As(3)), 3.88 eV (As(4)), and 1.49 eV (As(5)). Compared with the available experimental dissociation energies for the neutral clusters, the theoretical predictions are excellent. Two dissociation limits are possible for the arsenic cluster anions. The atomic arsenic results are 3.91 eV (As(-) (2) --> As(-) + As), 2.46 eV (As(-) (3) --> As(-) (2) + As), 3.14 eV (As(-) (4) --> As(-) (3) + As), and 4.01 eV (As(-) (5) --> As(-) (4) + As). For dissociation to neutral arsenic clusters, the predicted dissociation energies are 2.43 eV (As(-) (3) --> As(2) + As(-)), 3.53 eV (As(-) (4) --> As(3) + As(-)), and 3.67 eV (As(-) (5) --> As(4) + As(-)). For the vibrational frequencies of the As(n) series, the BP86 and B3LYP methods produce good results compared with the limited experiments, so the other predictions with these methods should be reliable." @default.
• W2168778207 created "2016-06-24" @default.
• W2168778207 creator A5013867024 @default.
• W2168778207 creator A5022315997 @default.
• W2168778207 creator A5033633287 @default.
• W2168778207 creator A5052683156 @default.
• W2168778207 creator A5079085012 @default.
• W2168778207 date "2004-03-05" @default.
• W2168778207 modified "2023-10-12" @default.
• W2168778207 title "The arsenic clusters Asn (n = 1-5) and their anions: Structures, thermochemistry, and electron affinities" @default.
• W2168778207 cites W1492679121 @default.
• W2168778207 cites W1557339197 @default.
• W2168778207 cites W1595581827 @default.
• W2168778207 cites W1966537350 @default.
• W2168778207 cites W1969856227 @default.
• W2168778207 cites W1970425525 @default.
• W2168778207 cites W1976575987 @default.
• W2168778207 cites W1980798113 @default.
• W2168778207 cites W1982356449 @default.
• W2168778207 cites W1982726361 @default.
• W2168778207 cites W1985122741 @default.
• W2168778207 cites W1989988452 @default.
• W2168778207 cites W1990042728 @default.
• W2168778207 cites W1992006797 @default.
• W2168778207 cites W1997299537 @default.
• W2168778207 cites W2003741317 @default.
• W2168778207 cites W2008041424 @default.
• W2168778207 cites W2008070268 @default.
• W2168778207 cites W2010431661 @default.
• W2168778207 cites W2010759622 @default.
• W2168778207 cites W2010790627 @default.
• W2168778207 cites W2013145433 @default.
• W2168778207 cites W2016560639 @default.
• W2168778207 cites W2020060113 @default.
• W2168778207 cites W2023271753 @default.
• W2168778207 cites W2026816963 @default.
• W2168778207 cites W2028151813 @default.
• W2168778207 cites W2029032706 @default.
• W2168778207 cites W2029271639 @default.
• W2168778207 cites W2029485196 @default.
• W2168778207 cites W2030687437 @default.
• W2168778207 cites W2033757285 @default.
• W2168778207 cites W2034208192 @default.
• W2168778207 cites W2036241080 @default.
• W2168778207 cites W2038533471 @default.
• W2168778207 cites W2038671709 @default.
• W2168778207 cites W2040445275 @default.
• W2168778207 cites W2043781075 @default.
• W2168778207 cites W2045783160 @default.
• W2168778207 cites W2046696059 @default.
• W2168778207 cites W2060871559 @default.
• W2168778207 cites W2061093938 @default.
• W2168778207 cites W2072422288 @default.
• W2168778207 cites W2076332741 @default.
• W2168778207 cites W2077605969 @default.
• W2168778207 cites W2078146328 @default.
• W2168778207 cites W2078901560 @default.
• W2168778207 cites W2086134706 @default.
• W2168778207 cites W2086957099 @default.
• W2168778207 cites W2094221032 @default.
• W2168778207 cites W2098402860 @default.
• W2168778207 cites W2143981217 @default.
• W2168778207 cites W2162665190 @default.
• W2168778207 cites W2327253506 @default.
• W2168778207 cites W2949958520 @default.
• W2168778207 cites W2951445059 @default.
• W2168778207 cites W2952402341 @default.
• W2168778207 cites W4243400796 @default.
• W2168778207 cites W4248845768 @default.
• W2168778207 doi "https://doi.org/10.1002/jcc.20014" @default.
• W2168778207 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15027104" @default.
• W2168778207 hasPublicationYear "2004" @default.
• W2168778207 type Work @default.
• W2168778207 sameAs 2168778207 @default.
• W2168778207 citedByCount "35" @default.
• W2168778207 countsByYear W21687782072012 @default.
• W2168778207 countsByYear W21687782072013 @default.
• W2168778207 countsByYear W21687782072014 @default.
• W2168778207 countsByYear W21687782072016 @default.
• W2168778207 countsByYear W21687782072017 @default.
• W2168778207 countsByYear W21687782072018 @default.
• W2168778207 countsByYear W21687782072019 @default.
• W2168778207 countsByYear W21687782072020 @default.
• W2168778207 countsByYear W21687782072021 @default.
• W2168778207 countsByYear W21687782072022 @default.
• W2168778207 countsByYear W21687782072023 @default.
• W2168778207 crossrefType "journal-article" @default.
• W2168778207 hasAuthorship W2168778207A5013867024 @default.
• W2168778207 hasAuthorship W2168778207A5022315997 @default.
• W2168778207 hasAuthorship W2168778207A5033633287 @default.
• W2168778207 hasAuthorship W2168778207A5052683156 @default.
• W2168778207 hasAuthorship W2168778207A5079085012 @default.
• W2168778207 hasConcept C102931765 @default.
• W2168778207 hasConcept C109663097 @default.
• W2168778207 hasConcept C121332964 @default.
• W2168778207 hasConcept C145148216 @default.
• W2168778207 hasConcept C147120987 @default.
• W2168778207 hasConcept C147597530 @default.

• next