Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
Publication type: Journal Article
Publication date: 1992-05-01
scimago Q1
wos Q2
SJR: 0.819
CiteScore: 5.3
Impact factor: 3.1
ISSN: 00219606, 10897690
DOI:
10.1063/1.462569
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
The calculation of accurate electron affinities (EAs) of atomic or molecular species is one of the most challenging tasks in quantum chemistry. We describe a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness). This procedure involves the use of the recently proposed correlation-consistent basis sets augmented with functions to describe the more diffuse character of the atomic anion coupled with a straightforward, uniform expansion of the reference space for multireference singles and doubles configuration-interaction (MRSD-CI) calculations. Comparison with previous results and with corresponding full CI calculations are given. The most accurate EAs obtained from the MRSD-CI calculations are (with experimental values in parentheses) hydrogen 0.740 eV (0.754), boron 0.258 (0.277), carbon 1.245 (1.263), oxygen 1.384 (1.461), and fluorine 3.337 (3.401). The EAs obtained from the MR-SDCI calculations differ by less than 0.03 eV from those predicted by the full CI calculations.
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Kendall R. A., Dunning T. H., Harrison R. J. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions // Journal of Chemical Physics. 1992. Vol. 96. No. 9. pp. 6796-6806.
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Kendall R. A., Dunning T. H., Harrison R. J. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions // Journal of Chemical Physics. 1992. Vol. 96. No. 9. pp. 6796-6806.
Cite this
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TY - JOUR
DO - 10.1063/1.462569
UR - https://doi.org/10.1063/1.462569
TI - Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
T2 - Journal of Chemical Physics
AU - Kendall, Rick A
AU - Dunning, Thom H.
AU - Harrison, Robert J.
PY - 1992
DA - 1992/05/01
PB - AIP Publishing
SP - 6796-6806
IS - 9
VL - 96
SN - 0021-9606
SN - 1089-7690
ER -
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BibTex (up to 50 authors)
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@article{1992_Kendall,
author = {Rick A Kendall and Thom H. Dunning and Robert J. Harrison},
title = {Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions},
journal = {Journal of Chemical Physics},
year = {1992},
volume = {96},
publisher = {AIP Publishing},
month = {may},
url = {https://doi.org/10.1063/1.462569},
number = {9},
pages = {6796--6806},
doi = {10.1063/1.462569}
}
Cite this
MLA
Copy
Kendall, Rick A., et al. “Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions.” Journal of Chemical Physics, vol. 96, no. 9, May. 1992, pp. 6796-6806. https://doi.org/10.1063/1.462569.