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Contracted well-tempered Gaussian basis sets in SCF calculations on the ground and excited electronic states of neutral and ionized diatomic molecules containing first-row atoms

Summary

Calculations were done on ground and excited states of C2, C 2 + , C 2 , N2, N 2 + , O2, O 2 + , O 2 , CO, CO+, CO2+, and CO using contracted well-tempered basis sets. The (14s 10p) basis sets were augmented with threed, one or twof, and oneg functions. Total energies, orbital energies, and spectroscopic constants were compared with the best available computational data.

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References

  1. 1.

    Huzinaga S, Klobukowski M (1988) J Mol Struct (Theochem) 167:1

  2. 2.

    Huzinaga S, Klobukowski M (1985) Chem Phys Lett 120:509

  3. 3.

    Dingle T, Huzinaga S, Klobukowski M (1989) J Comput Chem 10:753

  4. 4.

    Klobukowski M, Huzinaga S (1986) J Chem Phys 84:323

  5. 5.

    Cade PE, Wahl AC (1974) At Data Nucl Data Tables 13:339

  6. 6.

    Cade PE, Huo WM (1975) At Data Nucl Data Tables 14:1

  7. 7.

    Sundholm D, Pyykkö P, Laaksonen L (1985) Mol Phys 56:1411; Laaksonen L, Pyykkö P, Sundholm D (1986) Comput Phys Reports 4:1313

  8. 8.

    Müller-Platte F: private communication

  9. 9.

    King H, Dupuis M, Rys J (1980) Nat Resour Comput Chem Software Cat, program no QH07, vol 1

  10. 10.

    Carbó R, Riera JM (1978) A general SCF theory. (Lect Notes Chem, vol 5) Springer, Berlin Heidelberg New York

  11. 11.

    Dupuis M, Liu B (1980) J Chem Phys 73:337

  12. 12.

    Clementi E, Roetti C (1974) At Data Nucl Data Tables 14:177

  13. 13.

    Radzig AA, Smirnov BM (1985) Reference data on atoms, molecules, and ions (Springer Series Chem Phys, vol 31) Springer, Berlin Heidelberg New York

  14. 14.

    Hurley AC (1976) Electron correlation in small molecules. Academic Press, London

  15. 15.

    Froese-Fischer C (1977) The Hartree-Fock method for atoms. Wiley, New York

  16. 16.

    Cade PE, Sales KD, Wahl AC (1966) J Chem Phys 44:1973

  17. 17.

    Green S (1970) J Chem Phys 52:3100

  18. 18.

    McLean AD, Yoshimine M (1967) Tables of linear molecule wave functions. IBM, San Jose; Int J Quantum Chem 1:313

  19. 19.

    Feller D, Boyle CM, Davidson ER (1987) J Chem Phys 86:3424

  20. 20.

    Huo WM (1965) J Chem Phys 43:624

  21. 21.

    Jankowski K, Becherer R, Scharf P, Schiffer H, Ahlrichs R (1985) J Chem Phys 82:1413

  22. 22.

    Almlöf J, Taylor PR (1987) J Chem Phys 86:4070

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Klobukowski, M., Dingle, T.W. & Huzinaga, S. Contracted well-tempered Gaussian basis sets in SCF calculations on the ground and excited electronic states of neutral and ionized diatomic molecules containing first-row atoms. Theoret. Chim. Acta 77, 191–205 (1990). https://doi.org/10.1007/BF01114679

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Key words

  • Gaussian basis sets
  • SCF calculations
  • Diatomic molecules
  • Excited electronic states