Matches in SemOpenAlex for { <https://semopenalex.org/work/W2321339557> ?p ?o ?g. }
- W2321339557 endingPage "901" @default.
- W2321339557 startingPage "894" @default.
- W2321339557 abstract "Rare-gas hydrides of the type HRgX (Rg = Xe or Rn and X = F, Cl, Br, or I) have been studied using Møller–Plesset and density functional theory methods. Six model core potentials and their associated basis sets were used, with relativistic effects included implicitly. The effects of polarization, correlating, and diffuse basis functions were investigated. Molecular geometries of the metastable hydrides and transition states along the decomposition pathway were computed together with corresponding energies of formation and decomposition. The results of quantum theory of atoms in molecules analysis further elucidate the interactions between atoms in HRgX species and confirm the results of analyses obtained from the natural bond orbitals approach." @default.
- W2321339557 created "2016-06-24" @default.
- W2321339557 creator A5002296090 @default.
- W2321339557 creator A5057198482 @default.
- W2321339557 date "2013-09-01" @default.
- W2321339557 modified "2023-09-27" @default.
- W2321339557 title "Basis set effects in simple compounds of heavy rare gases" @default.
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