Calculation of Energy Levels Which Arise from the <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msup><mrow><mi>p</mi></mrow><mrow><mn>2</mn></mrow></msup></mrow></math></span> Configuration of the Ground State of Carbon. Multiconfiguration Hartree-Fock Calculations

P. S. Bagus; C. M. Moser

doi:10.1103/PhysRev.167.13

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Calculation of Energy Levels Which Arise from the $p^{2}$ Configuration of the Ground State of Carbon. Multiconfiguration Hartree-Fock Calculations

P. S. Bagus^* and C. M. Moser

Centre de Mecanique Ondulatoire Appliquee, Paris, France

^*Maître de Conférence Associé in the Sorbonne, 1966-67.

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Phys. Rev. 167, 13 – Published 5 March, 1968

DOI: https://doi.org/10.1103/PhysRev.167.13

Abstract

A calculation of the term splitting $\frac{({}^{3}P - {}^{1}D)}{({}^{1}D - {}^{1}S)}$ for the $p^{2}$ ground-state configuration of carbon using Hartree-Fock radial orbitals gives an error of 21% when compared with experiment. Multiconfiguration Hartree-Fock calculations where the excitations are confined to the $2 p^{2}$ shell reduces the error to slightly more than 1%.

References (11)

J. Frenkel, Wave Mechanics, Advanced General Theory (Clarendon Press, Oxford, England, 1934)
D. R. Hartree, W. Hartree, and B. Swirles, Phil. Trans. Roy. Soc. London A238, 223 (1939)
A. P. Jucys et al., Opt. i Spectroskopiya 12, 157 (1962) [English transl. Opt. Spectry. 12, 83 (1962)]
I. Vizbaraite, V. Shironas, V. Kavetskis, and A. P. Jucys, Opt. i Spectroskopiya 1, 277 (1956) [English transl.: Air Force Cambridge Research Laboratories Report No. T-R-471 (unpublished)]
E. Clementi and A. Veillard, J. Chem. Phys. 44, 3050 (1966)
A. P. Jucys, Zh. Eksperim. i Teor. Fiz. 19, 565 (1949) [English transl.: NASA Report No. NASA-TT-F154, 1963 (unpublished)]
C. Froese, Can. J. Phys. 41, 1895 (1963) (unpublished)
[5]
D. R. Hartree and W. Hartree, Proc. Roy. Soc. (London) A154, 588 (1936) P. S. Bagus, Phys. Rev. 139, A619 (1965)
C. Froese, Proc. Phys. Soc. (London) 90, 39 (1967)
A. P. Jucys, Advan. Chem. Phys. (to be published)

[c1] J. Frenkel, Wave Mechanics, Advanced General Theory (Clarendon Press, Oxford, England, 1934)

[c2] D. R. Hartree, W. Hartree, and B. Swirles, Phil. Trans. Roy. Soc. London A238, 223 (1939)

[c3] A. P. Jucys et al., Opt. i Spectroskopiya 12, 157 (1962) [English transl. Opt. Spectry. 12, 83 (1962)]

[c4] I. Vizbaraite, V. Shironas, V. Kavetskis, and A. P. Jucys, Opt. i Spectroskopiya 1, 277 (1956) [English transl.: Air Force Cambridge Research Laboratories Report No. T-R-471 (unpublished)]

[c5] E. Clementi and A. Veillard, J. Chem. Phys. 44, 3050 (1966)

[c6] A. P. Jucys, Zh. Eksperim. i Teor. Fiz. 19, 565 (1949) [English transl.: NASA Report No. NASA-TT-F154, 1963 (unpublished)]

[c7] C. Froese, Can. J. Phys. 41, 1895 (1963) (unpublished)

[c8] [5]

[c9] D. R. Hartree and W. Hartree, Proc. Roy. Soc. (London) A154, 588 (1936) P. S. Bagus, Phys. Rev. 139, A619 (1965)

[c10] C. Froese, Proc. Phys. Soc. (London) 90, 39 (1967)

[c11] A. P. Jucys, Advan. Chem. Phys. (to be published)

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Calculation of Energy Levels Which Arise from the $p^{2}$ Configuration of the Ground State of Carbon. Multiconfiguration Hartree-Fock Calculations

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Calculation of Energy Levels Which Arise from the p2 Configuration of the Ground State of Carbon. Multiconfiguration Hartree-Fock Calculations

Abstract

References (11)

Calculation of Energy Levels Which Arise from the $p^{2}$ Configuration of the Ground State of Carbon. Multiconfiguration Hartree-Fock Calculations