Berechnung mehrerer Terme der Na- und K-Atome und des Grundtermes der A1+- und A1++-Ionen

Abstract

Es werden mat der yon P. Gomb~s entwickelten Ngherungsmethode:) die 3 S-, 4S-, 3P-, 4P-, 3D-Terme des Na-Atoms, die 4S-, 4P-, 3D-, 4F-, 5 G-Terme des K-Atoms und der Grundterm der AI+-und A1 + +-Ionen mit den entsprechenden Eigenfunktionen bereehnet. Die Resultate, welehe mit den empirischen gut fibereinstimmen, werden diskutiert.Es wird die yon P. Gomb~s zur Bestimmung der Terme und Eigenfunktionen entwickelte N~herungsmethode:) auf die Atome und Ionen Na, K, A1 + und A1 ++ angewendet. Beziiglich der Methode verweisen ~ir auf die Arbeit yon P.

First-principles pseudo potential calculation for obtaining the (ns) energy levels of the k atom

“…We then considered the second term of Equation (1) as a perturbation and found that it contributes + 0.525 eV, which leads to a total energy of -3.346 eV. This now explains why Kozma and Konya [4] found -3.696 eV for the (4s) ground state, while our variational calculation based on the full expression in Equation (1) yielded only -3.476 eV.…”

“…The quantity given in Equation (1) differs from that in the earlier formulation [3] of the pseudo potential (on which [4] and [5] are based) by the appearance of the second term in the square brackets. We have found that the contribution to the energy from this term is considerable and, for this reason, used Equation (1) in its entirety.…”

“…The ( 3~)~ ground state of the Al+ ion and the (4s) (5s) excited state of the Ca atom have also been considered as two-electron problems, the former by Kozma and Konya [4], and the latter by Peter [5]. These authors had to resort to analytical approximations for the potentials from numerically given Hartree or Hartree-Fock data since the w theory, as formulated originally, could not be used to obtain the potentials and electron densities with sufficient accuracy.…”

“…Gombhs' theory was first put to the test by Kozma and Konya [4], who have calculated several energy levels of the valence electron in the Na and K atoms and in 'This paper also cites references to the earlier literature in which the idea evolved For a more exact formulation of the pseudo potential see [9].…”