Perturbation treatment of the Hartree–Fock equations of 1s2p3s4Pθ state of the lithium isoelectronic sequence

Samanta, Sudip; Ali, Majid

doi:10.1002/qua.560120314

Cited by 2 publications

(1 citation statement)

References 18 publications

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“…This conjecture is borne out if we compare energies computed by the method of configuration interaction and Hartree-Fock method as given by Lunell [7]. Furthermore, in analogy to the results obtained by Samanta and Ali [8,9], we would expect even first-order configuration interaction (interaction between configurations such as between ls2sns 4Se and ls2pnp 4 S e states which are degenerate in the limit of high Z , leading to first-order energy correction within the context of the nuclear charge expansion method [9]) to be small and particularly so for low 2. Thus, pure-one-configuration Hartree-Fock energies would be good approximations to exact energies and could thus indicate the relative order in the energy scale of 4Se and 4De states.…”

Section: Resultsmentioning

confidence: 64%

Relative ordering of 4Se, 4De, and 4Do doubly excited states of lithium isoelectronic sequence

Ali

Samanta

2009

Int. J. Quantum Chem.

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Orbital configuration classification for the lower 4Sr and 4De doubly excited states of lithium isoelectronic sequence is proposed as a function of the nuclear charge on the basis of Hartree-Fock energies of ls2sns 4Sc, ls2pnp 4Sp. Is2snd 4De, Is2pnp 4De, and ls2pnd 4D0 states. It is found that the asymptotic relative order of states predicted by nuclear charge expansion method is attained by Z as low as 6. Hartree-Fock energies of 4De and 4D0 states are used in conjunction with Holoien and Geltman's 4P0 and 4Pr energies to compare assignment of lines obtained in the beamfoil spectra of Bell, Civ, and Nv.

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Section: Resultsmentioning

confidence: 64%

Relative ordering of 4Se, 4De, and 4Do doubly excited states of lithium isoelectronic sequence

Ali

Samanta

2009

Int. J. Quantum Chem.

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Hartree–Fock calculations on quartet s, p, d, and f states of boron iii

Lunell

Öster

1985

Int J of Quantum Chemistry

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Hartree-Fock energies are reported for about 20 low-lying quartet states of B 111. A comparison with experimental transition wavelengths shows that Hartree-Fock energies can be helpful to rule out erroneous assignments but that, in general, their accuracy is insufficient for definite confirmation of proposed assignments.The development during the last two decades of new experimental techniques for the observation of multiply excited atomic states, in particular the beam-foil method, has served as a stimulus also for theoretical studies of such systems. One reason for this is that theoretical results, obtained from accurate quantum-mechanical calculations, have been shown to be indispensable for a reliable interpretation of the experimental spectra. An excellent illustration is provided by the doubly excited quartet states of Li, where the presently accepted term system [l] has evolved from a fruitful interplay between experiment and theory over a period of 25 years, with contributions from a large number of theoreticians as well as experimentalists [I]. In this case, extremely accurate calculations 121 were required to conclusively explain certain aspects of the spectra, whereas other assignments could be considered as settled at a much earlier stage, with only less sophisticated theoretical results available.The quartet spectrum of the isoelectronic B 111 ion is much less studied, both experimentally and theoretically. The only reasonably complete experimental investigations published so far are those of To [3] from 1978 and To et al. 143 from 1979. On the theoretical side, calculations of the same high accuracy as those cited above are missing. Also the total number of papers considering B 111 is much smaller than for Li, with the result that theoretical data exist only for a rather incomplete subset of the total number of states of interest.An additional weakness with those theoretical data which do exist is their uneven quality, which makes it difficult to combine results obtained by different authors, for example, to obtain energy differences and transition wavelengths. Thus, whereas very accurate calculations, using explicitly correlated wavefunctions, exist for the lowest states of 'S and 'Po symmetry [5], the results for higher states reported in the same paper hardly reach Hartree-Fock quality. For other symmetries, e.g., 'P, 'Do,

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Perturbation treatment of the Hartree–Fock equations of 1s2p3s⁴P^θ state of the lithium isoelectronic sequence

Cited by 2 publications

References 18 publications

Relative ordering of 4Se, 4De, and 4Do doubly excited states of lithium isoelectronic sequence

Relative ordering of 4Se, 4De, and 4Do doubly excited states of lithium isoelectronic sequence

Hartree–Fock calculations on quartet s, p, d, and f states of boron iii

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