2012/07/23 by Junqin Li, Zilong Zhao, Martin Andersson +2 · 6 citations
Physics and Astronomy · Chemistry · #Atomic and Molecular Physics #Advanced Chemical Physics Studies #History and advancements in chemistry #Affinities #Ion #Electron affinity (data page) #Group (periodic table) #Chemistry #Electron #Atom (system on chip) #Atomic physics #Computational chemistry #Physics #Stereochemistry #Quantum mechanics #Molecule
paper · pdf · doi:10.1088/0953-4075/45/16/165004
openalex publication_date 2012/07/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
Systematic theoretical calculations based on the multi-configuration Dirac–Hartree–Fock method have been carried out for the electron affinities of anions of the elements of group III (B, Al, Ga, In and Tl), group IV (C, Si, Ge, Sn and Pb), group V (N, P and As), group VI (O, S, Se, Te and Po) and group VII (F, Cl, Br, I and At) by studying the ground energies of neutral atoms and their corresponding negative ions. The differences between the calculated total energies of the neutral atom and its anion were used to obtain the electron affinities. We discuss in detail the effects of configuration interaction, investigate the importance of including different types of correlations and check the impact of the higher order relativistic corrections on electron affinities. Our calculated electron affinities are compared with experimental and other available theoretical results. The present studies are the first systematic studies of all these elements. We give the first theoretical values for the affinities of elements Se, Te, Po and At; thereinto, there is no experimental value for elements Po and At.