caa a22 4500 605512582 CHVBK 20210128100656.0 cr unu---uuuuu 210128e20150401xx s 000 0 eng 10.1007/s00894-015-2598-0 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2598-0 Hylleraas hydride binding energy: diatomic electron affinities [Elektronische Daten] [Edward Chen, Herman Keith, Tristan Lim, Dang Pham, Reece Rosenthal, Charles Herder, Sunil Pai, R. Flores, Edward Chen] 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. Springer-Verlag Berlin Heidelberg, 2015 Semiempirical electron affinity nationallicence Anion binding energy nationallicence Morse potential nationallicence Corrleation energy nationallicence Chen Edward Baylor College of Medicine, One Baylor Plaza, 77030, Houston, TX, USA aut Keith Herman Wentworth Foundation, 4039 Drummond, 77025, Houston, TX, USA aut Lim Tristan Wentworth Foundation, 4039 Drummond, 77025, Houston, TX, USA aut Pham Dang Wentworth Foundation, 4039 Drummond, 77025, Houston, TX, USA aut Rosenthal Reece Wentworth Foundation, 4039 Drummond, 77025, Houston, TX, USA aut Herder Charles Wentworth Foundation, 4039 Drummond, 77025, Houston, TX, USA aut Pai Sunil Wentworth Foundation, 4039 Drummond, 77025, Houston, TX, USA aut Flores R. University of Houston Clear Lake, 2700 Bay Area Blvd, 77058, Houston, TX, USA aut Chen Edward Wentworth Foundation, 4039 Drummond, 77025, Houston, TX, USA aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/4(2015-04-01), 1-13 1610-2940 21:4<1 2015 21 894 https://doi.org/10.1007/s00894-015-2598-0 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2598-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chen Edward Baylor College of Medicine, One Baylor Plaza, 77030, Houston, TX, USA aut NATIONALLICENCE 700 1- Keith Herman Wentworth Foundation, 4039 Drummond, 77025, Houston, TX, USA aut NATIONALLICENCE 700 1- Lim Tristan Wentworth Foundation, 4039 Drummond, 77025, Houston, TX, USA aut NATIONALLICENCE 700 1- Pham Dang Wentworth Foundation, 4039 Drummond, 77025, Houston, TX, USA aut NATIONALLICENCE 700 1- Rosenthal Reece Wentworth Foundation, 4039 Drummond, 77025, Houston, TX, USA aut NATIONALLICENCE 700 1- Herder Charles Wentworth Foundation, 4039 Drummond, 77025, Houston, TX, USA aut NATIONALLICENCE 700 1- Pai Sunil Wentworth Foundation, 4039 Drummond, 77025, Houston, TX, USA aut NATIONALLICENCE 700 1- Flores R. University of Houston Clear Lake, 2700 Bay Area Blvd, 77058, Houston, TX, USA aut NATIONALLICENCE 700 1- Chen Edward Wentworth Foundation, 4039 Drummond, 77025, Houston, TX, USA aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/4(2015-04-01), 1-13 1610-2940 21:4<1 2015 21 894