DOI: 10.1063/1.456154. The electron affinity of oxygen: A systematic configuration interaction approach

The electron affinity of oxygen: A systematic configuration interaction approach

10.1063/1.456154

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A sequence of configuration interaction (CI) wave functions, constructed so as to systematically approach the complete basis set, full CI limit, is used to argue that the only alternatives for improving the accuracy of electron affinity calculations are: (1) recovery of a sufficient fraction of the correlation energy of both anion and neutral so that the remaining error in the energy difference is acceptably small, or (2) methodological bias in favor of the more difficult to describe anion. Extended Gaussian basis sets, of the type recently employed in atomic hyperfine spin calculations are capable of recovering 95%–96% of the total O (3P) correlation energy. With much greater difficulty this basis can also recover an equivalent fraction of the O− (2 P) correlation energy. Nevertheless, the calculated electron affinity(1.31 eV) still underestimates the experimental value of 1.46 eV by 10%. Estimates based on multireference second order pertubation theory suggest that another 0.05 eV (EA=1.36 eV) is available from our present basis set, but cannot be variationally recovered due to hardware and software limitations. These results are in accord with the expectation that ΔE will not converge more rapidly than either E(O) or E(O−).

Bibliography

Feller, D., & Davidson, E. R. (1989). The electron affinity of oxygen: A systematic configuration interaction approach. The Journal of Chemical Physics, 90(2), 1024â1030.

Authors 2

David Feller (first)
Ernest R. Davidson (additional)

References 22 Referenced 68

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 3:58 a.m.)
Indexed	1 month, 4 weeks ago (July 7, 2025, 6:04 a.m.)
Issued	36 years, 7 months ago (Jan. 15, 1989)
Published	36 years, 7 months ago (Jan. 15, 1989)
Published Print	36 years, 7 months ago (Jan. 15, 1989)

Funders 0

None

BibTeX

@article{Feller_1989, title={The electron affinity of oxygen: A systematic configuration interaction approach}, volume={90}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.456154}, DOI={10.1063/1.456154}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Feller, David and Davidson, Ernest R.}, year={1989}, month=jan, pages={1024–1030} }

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