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.
DepartmentMassachusetts Institute of Technology. Department of Electrical Engineering and Computer Science
Journal of Molecular Modeling
Springer Berlin Heidelberg
Chen, Edward S. et al. “Hylleraas Hydride Binding Energy: Diatomic Electron Affinities.” Journal of Molecular Modeling 21.4 (2015): n. pag.
Author's final manuscript