Highly precise calculations of analytical Hartree–Fock orbitals and energies have been performed within the limits of the Roothaan–Hartree–Fock atomic theory (Roothaan–Bagus method) for all open p-shell atoms of the Periodic Table. They were calculated in an algebraic approach using Slater-type atomic orbitals (AOs) as basis functions. Nonlinear parameters (orbital exponents) of AOs were optimized with exceptional accuracy by second-order methods. As a result, it was possible to satisfy exactly the virial relation (10–14–10–17) with calculated atomic term energies being close to the Hartree–Fock limit.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
T. Koga, S. Watanabe, K. Kanayama, R. Yasuda, and A. J. Thakkar, J. Chem. Phys., 103, No. 8, 3000–3005 (1995).
T. Koga, H. Tatewaki, and A. J. Thakkar, Phys. Rev. A: At., Mol., Opt. Phys., 47, No. 5, 4510–4512 (1993).
H. Tatewaki, T. Koga, Y. Sakai, and A. J. Thakkar, J. Chem. Phys., 101, No. 6, 4945–4948 (1994).
H. Tatewaki and T. Koga, Chem. Phys. Lett., 228, No. 6, 562–567 (1994).
T. Koga, Y. Seki, A. J. Thakkar, and H. Tatewaki, J. Phys. B: At. Mol. Opt. Phys., 26, 2529–2532 (1993).
C. F. Bunge, J. A. Barrientos, and A. V. Bunge, Atom. Data Nucl. Data Tables, 53, 113–162 (1993).
T. Koga, H. Tatewaki, and T. Shimazaki, Chem. Phys. Lett., 328, 473–482 (2000).
C. Frose-Fisher, The Hartree-Fock Method for Atoms, Wiley, New York (1977).
C. C. J. Roothaan and P. S. Bagus, Methods in Computational Physics, Academic Press Inc., New York, (1963), 2, pp. 47–94.
D. R. Hartree, The Calculation of Atomic Structure, J. Wiley, New York (1957).
Yu. B. Malykhanov and S. A. Romanov, Zh. Prikl. Spektrosk., 72, No. 3, 292–300 (2005).
S. Yu. Gusnin, G. A. Omel’yanov, G. V. Reznikov, and V. S. Sirotkin, Minimization in Engineering Calculations on a Computer [in Russian], Mashinostroenie, Moscow (1981), pp. 9–14.
Yu. B. Malykhanov, R. N. Pravosudov, and V. V. Meshkov, Zh. Strukt. Khim., 41, No. 2, 217–228 (2000).
Yu. B. Malykhanov and V. V. Meshkov, Zh. Strukt. Khim., 43, No. 1, 13–20 (2002).
B. A. Murtagh and R. W. H. Sargent, Comput. J., 13, No. 1, 185–190 (1970).
Author information
Authors and Affiliations
Corresponding author
Additional information
Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 79, No. 1, pp. 5–14, January–February, 2012.
Rights and permissions
About this article
Cite this article
Malykhanov, Y.B., Evseev, S.V. & Gorshunov, M.V. Calculation of open p-shell atoms in the algebraic approach of the Hartree–Fock method. J Appl Spectrosc 79, 1–10 (2012). https://doi.org/10.1007/s10812-012-9557-7
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10812-012-9557-7