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Ab initio computation of the interaction energy curves for some low-lying states of CO which dissociate to ground-state3 P O and3 P C atoms

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Summary

We investigate the molecular electronic structure of the quintet states of CO which correspond to the C(3 P)+O(3 P) interaction at several levels of theory. We find the 15Σ+ state to be relatively deeply bound (D e ca. 587 cm−1) while the other quintets have relatively shallow potential wells (D e<40 cm−1) according to our multireference configuration interaction calculations which are counterpoise corrected for basis set superposition effects. Our results are in qualitative accord with the recent semiempirical estimates of Bussery and co-workers [(1989) Chem. Phys. 134:7].

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Authors and Affiliations

  1. Phillips Laboratory, OLAC PL/RKFE, University of Dayton Research Institute, 93523-5000, Edwards AFB, CA, USA

    M. E. Rosenkrantz, J. E. Bohr & D. D. Konowalow

Authors
  1. M. E. Rosenkrantz
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  2. J. E. Bohr
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  3. D. D. Konowalow
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Additional information

National Academy of Sciences, National Research Council, Air Force Astronautics Laboratory, Resident Research Associate 1987–89

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Rosenkrantz, M.E., Bohr, J.E. & Konowalow, D.D. Ab initio computation of the interaction energy curves for some low-lying states of CO which dissociate to ground-state3 P O and3 P C atoms. Theoret. Chim. Acta 82, 153–163 (1992). https://doi.org/10.1007/BF01113135

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  • DOI: https://doi.org/10.1007/BF01113135

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