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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1 May 1992
Research Article|
May 01 1992
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
Rick A. Kendall;
Rick A. Kendall
Molecular Science Software Group; Theory, Modeling, and Simulation; Molecular Science Research Center; Pacific Northwest Laboratory; Richland, Washington 99352
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Thom H. Dunning, Jr.;
Thom H. Dunning, Jr.
Molecular Science Software Group; Theory, Modeling, and Simulation; Molecular Science Research Center; Pacific Northwest Laboratory; Richland, Washington 99352
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Robert J. Harrison
Robert J. Harrison
Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
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Rick A. Kendall
Thom H. Dunning, Jr.
Robert J. Harrison
Molecular Science Software Group; Theory, Modeling, and Simulation; Molecular Science Research Center; Pacific Northwest Laboratory; Richland, Washington 99352
J. Chem. Phys. 96, 6796–6806 (1992)
Article history
Received:
November 15 1991
Accepted:
January 14 1992
Citation
Rick A. Kendall, Thom H. Dunning, Robert J. Harrison; Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions. J. Chem. Phys. 1 May 1992; 96 (9): 6796–6806. https://doi.org/10.1063/1.462569
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