Abstract
The atomic electron affinities of the eight first row (H,Li,...,F) atoms as well as the adiabatic electron affinities of 12 first row diatomic and 15 first row triatomic molecules were determined using six different densities functional or hybrid Hartree-Fock/density functional methods. The 35 species were selected for having relatively well-established experimental electron affinities. Harmonic zero-point vibrational energy corrected electron affinities are also reported for the diatomic and triatomic molecules. Equilibrium geometries and harmonic vibrational frequencies are given for the 27 molecules and their anions as determined with each density functional method. Discussion focuses on comparison of theoretical and experimental electron affinities. For the atomic, diatomic, and triatomic electron affinities the average absolute error is reported for each exchange-correlation functional. Since many of the molecular anion structures and vibrational frequencies are unknown, the work suggests new experimental directions. © 1997 American Institute of Physics.
Recommended Citation
G. S. Tschumper and H. F. Schaefer, "Predicting Electron Affinities with Density Functional Theory: Some Positive Results for Negative Ions," Journal of Chemical Physics, vol. 107, no. 7, pp. 2529 - 2541, American Institute of Physics, Aug 1997.
The definitive version is available at https://doi.org/10.1063/1.474593
Department(s)
Chemistry
Publication Status
Available Access
International Standard Serial Number (ISSN)
0021-9606
Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
© 2024 American Institute of Physics, All rights reserved.
Publication Date
15 Aug 1997
