Hylleraas hydride binding energy: diatomic electron affinities
Author(s)
Keith, Herman; Lim, Tristan; Pham, Dang; Rosenthal, Reece; Pai, Sunil; Chen, Edward S.; Flores, R. A.; Chen, Edward C. M.; Herder, Charles Henry; ... Show more Show less
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Theoretical adiabatic electron affinities are often considered inaccurate because they are referenced to only a single value. Ground state electron affinities for all the main group elements and homonuclear diatomics were identified recently using the normalized binding energy of the hydrogen atom: [0.75420375(3)/2 = 0.37710187(1) eV]. Here we revisit experimental values and extend the identifications to diatomics in the G2-1 set. We assign new ground state electron affinities: (eV) Cl[subscript 2], 3.2(2); Br[subscript 2], 2.87(14); CH, 2.1(2); H[subscript 2], 0.6 ; NH, 1.1, SiH, 1.90. Anion Morse potentials are calculated for H[subscript 2] and N[subscript 2] from positive electron affinities and for hyperfine superoxide states for the first time.
Date issued
2015-03Department
Massachusetts Institute of Technology. Department of Electrical Engineering and Computer ScienceJournal
Journal of Molecular Modeling
Publisher
Springer Berlin Heidelberg
Citation
Chen, Edward S. et al. “Hylleraas Hydride Binding Energy: Diatomic Electron Affinities.” Journal of Molecular Modeling 21.4 (2015): n. pag.
Version: Author's final manuscript
ISSN
1610-2940
0948-5023