Journal ArticleDOI
Tables for Determining Atomic Wave Functions and Energies
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TLDR
In this paper, a table has been constructed so that wave functions and energies, for any atomic state having $1s, $2s$ and $2p$ electrons, can be computed by variational means.Abstract:
Tables have been constructed so that wave functions and energies, for any atomic state having $1s$, $2s$ and $2p$ electrons, can be computed by variational means Exchange terms are included, so that singlet and triplet states can be minimized separately By using the tables a state can be calculated in a few hours A few of the possible states have been worked out The best parameters, the total energies and the term values are given for the states $(1{s}^{2})^{1}S,(1s,2s)^{1}S,^{3}S;(1,2p)^{1}P,^{3}P; (1{s}^{2},2s)^{2}S; (1{s}^{2},2p)^{2}P; (1{s}^{2},2{s}^{2})^{1}S; (1{s}^{2},2s,2p)^{1}P,^{3}P; (1{s}^{2},2{p}^{2})^{1}S,^{1}D,^{3}P; (1{s}^{2},2{s}^{2},2p)^{2}P; (1{s}^{2},2{s}^{2},2{p}^{6})^{1}S$; of the atoms He, Li, Be, B, C, N, O, F, Ne, Na and Mg The intramultiplet separations have been computed, including the spin-spin interaction when necessary: the check with experiment being fairly satisfactory By the use of an empirical correction rule, term values can be predicted to within a few hundred wave numbersread more
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CX. The spatial correlation of electrons in atoms and molecules : II—Two-electron systems in excited states
A. Brickstock,J.A. Pople +1 more
TL;DR: In this paper, the authors extended the treatment of the ground state of helium and similar two-electron systems, given in Part I, to excited states which are not spherically symmetric.
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Simple accurate two-centre wave-functions for homonuclear diatomic molecules
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Evidence for energy regularity in the Mendeleev periodic table
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Zur Verwendung der vollständigen Laguerre-Funktionen bei quantenchemischen Rechnungen
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K Band in KCl:Na and KCl:Li Crystals
G Vázquez Polo,C Ruiz Mejia +1 more
TL;DR: In this article, the potentials of Li + and Na + ions were derived using the Simpson and Krumhansl-Schwartz method for the K band of F A center.