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Hylleraas hydride binding energy: diatomic electron affinities.
Chen, Edward S; Keith, Herman; Lim, Tristan; Pham, Dang; Rosenthal, Reece; Herder, Charles; Pai, Sunil; Flores, R A; Chen, Edward C M.
Afiliação
  • Chen ES; Baylor College of Medicine, One Baylor Plaza, Houston, TX, 77030, USA, eschen@bcm.edu.
J Mol Model ; 21(4): 79, 2015 Apr.
Article em En | MEDLINE | ID: mdl-25758340
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.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2015 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2015 Tipo de documento: Article