DOI: 10.1063/1.442959. Theoretical characterization of negative ions. Calculation of the electron affinities of carbon, oxygen, and fluorine

Theoretical characterization of negative ions. Calculation of the electron affinities of carbon, oxygen, and fluorine

10.1063/1.442959

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The electron affinities of carbon, oxygen, and fluorine have been calculated using a compact MCSCF wave function with a [4s, 4p, 3d] Gaussian basis set. This wave function describes radial correlation of the 2p electrons which is found to have a large differential effect between atom and anion, and also includes the (2s2→2p2) near-degeneracy effect. Radial correlation of the 2p electrons increases the calculated electron affinity by as much as 1.2 eV over the Hartree–Fock value. An orbital model is discussed, which ascribes this effect to the diffuse nature of the orbital occupied by the (Z+1)st electron of the anion. Configuration interaction calculations based upon the MCSCF wave function result in electron affinities comparable in magnitude to the large basis set calculations of Yoshimine and Sasaki [Phys. Rev. A 9, 17 (1974)]. Use of the MCSCF wave function as the reference function for the CI calculations efficiently includes the effect of the triple and quadrupole excitations (relative to the HF wave function) found to be important by Yoshimine and Sasaki.

Bibliography

Botch, B. H., & Dunning, Thom. H. (1982). Theoretical characterization of negative ions. Calculation of the electron affinities of carbon, oxygen, and fluorine. The Journal of Chemical Physics, 76(12), 6046â6056.

Authors 2

Beatrice H. Botch (first)
Thom. H. Dunning (additional)

References 38 Referenced 63

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 11:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 7:09 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 12:25 a.m.)
Issued	43 years, 2 months ago (June 15, 1982)
Published	43 years, 2 months ago (June 15, 1982)
Published Print	43 years, 2 months ago (June 15, 1982)

Funders 0

None

BibTeX

@article{Botch_1982, title={Theoretical characterization of negative ions. Calculation of the electron affinities of carbon, oxygen, and fluorine}, volume={76}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.442959}, DOI={10.1063/1.442959}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Botch, Beatrice H. and Dunning, Thom. H.}, year={1982}, month=jun, pages={6046–6056} }

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