Hylleraas hydride binding energy: diatomic electron affinities.

نویسندگان

  • Edward S Chen
  • Herman Keith
  • Tristan Lim
  • Dang Pham
  • Reece Rosenthal
  • Charles Herder
  • Sunil Pai
  • R A Flores
  • Edward C M Chen
چکیده

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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عنوان ژورنال:
  • Journal of molecular modeling

دوره 21 4  شماره 

صفحات  -

تاریخ انتشار 2015