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Hylleraas hydride binding energy: diatomic electron affinities

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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) Cl2, 3.2(2); Br2, 2.87(14); CH, 2.1(2); H2, 0.6 ; NH, 1.1, SiH, 1.90. Anion Morse potentials are calculated for H2 and N2 from positive electron affinities and for hyperfine superoxide states for the first time.

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Acknowledgments

The support of Hypercube and theWentworth Foundation is appreciated by the authors.

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Author notes

  1. Charles Herder

    Present address: Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA, 02139-4307, USA

  2. Sunil Pai

    Present address: Stanford University, Stanford, CA, USA

  3. R. A. Flores

    Present address: US EPA Region 6, 10625 Fallstone Road, Houston, TX, 77099-4303, USA

Authors and Affiliations

  1. Baylor College of Medicine, One Baylor Plaza, Houston, TX, 77030, USA

    Edward S. Chen

  2. Wentworth Foundation, 4039 Drummond, Houston, TX, 77025, USA

    Edward S. Chen, Herman Keith, Tristan Lim, Dang Pham, Reece Rosenthal, Charles Herder, Sunil Pai & Edward C. M. Chen

  3. University of Houston Clear Lake, 2700 Bay Area Blvd, Houston, TX, 77058, USA

    R. A. Flores & Edward C. M. Chen

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  1. Edward S. Chen
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Correspondence to Edward S. Chen.

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Attributions

The Morse potentials for N2 and H2 anions were calculated using HIMPEC procedures developed by R.A.F. for the diatomic anions of the second row atoms. The PDECD data and development of the CURES-EC method were carried out by C.H. The development of s-AMP method and the collection of the cyclic voltammetry data were carried out by S.P. The new applications of the theoretical methods were carried out by D.P., T.L., and R.R. C.H., S.P., T.L., R.R. and D.P. were Wentworth Scholars and T.L. and R.R. were HYPERCHEM Scholars who conducted research under the direction of E.S.C., E.C.M.C., and H.K. The paper was written by the latter and has been examined by all of the authors.

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Chen, E.S., Keith, H., Lim, T. et al. Hylleraas hydride binding energy: diatomic electron affinities. J Mol Model 21, 79 (2015). https://doi.org/10.1007/s00894-015-2598-0

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