Hylleraas hydride binding energy: diatomic electron affinities
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894_2015_2598_ReferencePDF.pdf
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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
Date Issued
March 2015
Journal
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
Abstract
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.
MIT Department
Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1007/s00894-015-2598-0
