scholarly journals Self-consistent field, with exchange, for beryllium - II—The (2 s ) (2 p ) 3 P and 1 P excited states

1936 ◽  
Vol 154 (883) ◽  
pp. 588-607 ◽  
Keyword(s):  
Excited States ◽  
Normal State ◽  
Wave Functions ◽  
The Self ◽  
Energy Separation ◽  
Radial Wave ◽  
Consistent Field ◽  
Exchange Effects ◽  
Self Consistent ◽  
Self Consistent Field

In a recent paper we gave an account of the method and results of the solution of Fock’s equations of the self-consistent field, including exchange effects, for the normal state of neutral beryllium. The present paper is concerned with the extension of the calculations to the first two excited states, (1 s ) 2 (2 s ) (2 p ) 3 P and 1 P, of the same atom. This extension was undertaken for two reasons. Firstly, before going on to attempt the solution of Fock’s equations for a heavier atom, we wished to get some experience of the process of solution of Fock’s equations for a configuration involving wave functions which overlap to a greater extent than the wave functions (1 s ) and (2 s ) of the normal state, and for which exchange effects might be expected to be corre­spondingly greater; and secondly, for an atom with more than one electron outside closed ( nl ) groups, so that a given configuration gives rise to more than one term, the equations of the self-consistent field, when exchange effects are included, are no longer the same for the different terms, and it seemed likely to be of interest to examine the consequent difference between the radial wave functions for the different terms (here 3 P and 1 P), and the effect of this difference on the calculated energy separation between the terms.

scholarly journals Self-consistent field, with exchange, for Cu +

1936 ◽  
Vol 157 (892) ◽  
pp. 490-502 ◽  
Keyword(s):  
Complete Solution ◽  
Point Of View ◽  
Wave Functions ◽  
The Self ◽  
Radial Wave ◽  
Electron Atom ◽  
Consistent Field ◽  
Exchange Effects ◽  
Self Consistent ◽  
Self Consistent Field

Solutions of Fock’s equations for the self-consistent field of a many-electron atom, including exchange effects, have already been carried out for several atoms by Fock and Petrashen and the present authors. The heaviest atom for which results of such calculations have previously been published is Cl - ; Cu + was selected as the next atom for which to attempt the solution of Fock’s equations, for the following reasons. As already pointed out in Paper IV, the results of the solution of Fock’s equations are most interesting for atoms for which exchange effects are large; the self-consistent field without exchange, which is an almost necessary preliminary to the solution of Fock’s equation, had already been worked out for Cu + , and from this work it was known that the (3 d ) 10 group of Cu + is very sensitive to the atomic field, so that it is likely to be con­siderably affected by the inclusion of exchange terms in the equations. Further, in view of the interest of Cu from the point of view of metal theory, it is desirable to have as good wave functions for Cu + as possible, particularly for the outer groups, which are those likely to be most affected by the inclusion of exchange terms in the equation from which they are determined. The number of radial wave functions involved in the normal con­figuration of Cu + is perhaps almost the largest for which a complete solution of Fock’s equations is practicable, for the following reason.

scholarly journals The relativistic self-consistent field

1935 ◽  
Vol 152 (877) ◽  
pp. 625-649 ◽  
Keyword(s):  
Wave Equation ◽  
Field Equation ◽  
Wave Functions ◽  
The Self ◽  
Magnetic Interactions ◽  
Consistent Field ◽  
Exchange Effects ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Schrödinger's Equation

1—The method of the self-consistent field for determining the wave functions and energy levels of an atom with many electrons was developed by Hartree, and later derived from a variation principle and modified to take account of exchange and of Pauli’s exclusion principle by Slater* and Fock. No attempt was made to consider relativity effects, and the use of “ spin ” wave functions was purely formal. Since, in the solution of Dirac’s equation for a hydrogen-like atom of nuclear charge Z, the difference of the radial wave functions from the solutions of Schrodinger’s equation depends on the ratio Z/137, it appears that for heavy atoms the relativity correction will be of importance; in fact, it may in some cases be of more importance as a modification of Hartree’s original self-nsistent field equation than “ exchange ” effects. The relativistic self-consistent field equation neglecting “ exchange ” terms can be formed from Dirac’s equation by a method completely analogous to Hartree’s original derivation of the non-relativistic self-consistent field equation from Schrodinger’s equation. Here we are concerned with including both relativity and “ exchange ” effects and we show how Slater’s varia-tional method may be extended for this purpose. A difficulty arises in considering the relativistic theory of any problem concerning more than one electron since the correct wave equation for such a system is not known. Formulae have been given for the inter-action energy of two electrons, taking account of magnetic interactions and retardation, by Gaunt, Breit, and others. Since, however, none of these is to be regarded as exact, in the present paper the crude electrostatic expression for the potential energy will be used. The neglect of the magnetic interactions is not likely to lead to any great error for an atom consisting mainly of closed groups, since the magnetic field of a closed group vanishes. Also, since the self-consistent field type of approximation is concerned with the interaction of average distributions of electrons in one-electron wave functions, it seems probable that retardation does not play an important part. These effects are in any case likely to be of less importance than the improvement in the grouping of the wave functions which arises from using a wave equation which involves the spins implicitly.

scholarly journals Self-consistent field, with exchange, for nitrogen and sodium

1948 ◽  
Vol 193 (1034) ◽  
pp. 299-304 ◽  
Keyword(s):  
Ionization Potential ◽  
Normal State ◽  
Wave Functions ◽  
The Self ◽  
Electron Atom ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Wave functions for the normal configurations of neutral nitrogen and N - have been calculated by the method of the self-consistent field with exchange (Fock’s equations). To the accuracy of the approximation represented by these equations, the N - ion would be unstable and liable to auto-ionization, but it is estimated that a better approximation of the treatment of a many-electron atom would give a small positive ionization potential for N - . Revised wave functions for Na + and the normal state of neutral Na have also been calculated. Tables of results are given.

scholarly journals Results of calculations of atomic wave functions. I.—Survey, and self-consistent fields for Cl - and Cu +

1933 ◽  
Vol 141 (844) ◽  
pp. 282-301 ◽  
Keyword(s):  
Radial Wave Function ◽  
Wave Functions ◽  
The Self ◽  
Radial Wave ◽  
Atomic Structures ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Electron Group ◽  
Working Out

An approximation to the structure of a many-electron atom can be obtained by considering each electron to be a stationary state in the field of the nucleus and the Schrodinger charge distribution of the other electrons, and rather more than five years ago I gave a method of working out atomic structures based on this idea, and called the field of the nucleus and distribution of charge so obtained the “self-consistent field.” The method of working out the self-consistent field for any particular atom involves essentially ( a ) the estimation of the contributions to the field from the various electron groups constituting the atom in question; ( b ) the solution of the radial wave equation for an electron in the field of the nucleus and other electrons, this solution being carried out for each of the wave functions sup­posed occupied by electrons in the atomic state considered; and ( c ) the calculation of the contribution to the field from the Schrodinger charge dis­tribution of an electron group with each radial wave function. The estimates of the contributions to the field have to be adjusted by trial until the agreement between the contributions finally calculated and those estimated is considered satisfactory.

scholarly journals Self-consistent field, with exchange, for Cl -

1936 ◽  
Vol 156 (887) ◽  
pp. 45-62 ◽  
Keyword(s):  
Excited States ◽  
The Self ◽  
The Other ◽  
Negative Ion ◽  
Field Problem ◽  
Consistent Field ◽  
Exchange Effects ◽  
Self Consistent ◽  
Self Consistent Field ◽  
The Difference

Quantitative solutions by Fock's equations for the self-consistent field, including exchange effects, have now been obtained for the normal state of Na + , and for the normal and some excited states of neutral Li and Na, by Fock and Petrashen, and for the normal and the (2 s ) (2 p ) 3 P and 1 P excited states of neutral Be, by the present authors. The work here described was undertaken as the first step in carrying out the solution of Fock's equations for heavier atoms; calculations for Cu + , in progress at the time of writing, will carry this a step further. The effect of the inclusion of exchange terms on the self-consistent field may be expected to be particularly large for a negative ion, on account of the sensiticeness of the wave function of the outer ( nl ) group of such an ion (and, to a less extent, of those of the other groups of the outer shell also). This, of course, is likely to make the process of solution of Fock's equations more than usually difficult and lengthy for a negative ion, and made the project of obtaining such a solution appear somewhat ambitions; but, on the other calculations, are greatest when the difference from the solution of the self-consistent field problem without exchange is greatest, and for this reason it seemed desirable to carry out the solution of Fock's equations for at least one negative ion.

Accurate Numerical Hartree–Fock Self-Consistent-Field Wave Functions for La+, Tm+, and Yb+

1972 ◽  
Vol 50 (7) ◽  
pp. 708-709 ◽  
Author(s):  
K. M. S. Saxena
Keyword(s):  
Rare Earth ◽  
Virial Theorem ◽  
Wave Functions ◽  
Rare Earth Ions ◽  
Radial Wave ◽  
Hartree Fock ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Field Wave

Accurate numerical Hartree–Fock (HF) self-consistent-field (SCF) wave functions have been obtained for La+(4ƒ16S)3F and 1F, Tm+(4ƒ136S)3F and 1F, and Yb(4ƒ146S)2S rare-earth ions. In general, the total energy values have an accuracy of seven figures, the virial theorem is satisfied to seven significant digits, and the radial wave functions are self-consistent and without tail oscillations to three decimals. Several Hartree–Fock parameters are also evaluated with these functions.

SCATTERING FACTORS FOR SOME OF THE HEAVIER ATOMS

1959 ◽  
Vol 37 (9) ◽  
pp. 967-969 ◽  
Author(s):  
Beatrice H. Worsley
Keyword(s):  
Wave Functions ◽  
Radial Wave ◽  
X Ray ◽  
University Of Toronto ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Atomic Scattering ◽  
Approximate Wave ◽  
The University

A program for calculating X-ray atomic scattering factors from the radial wave functions has been written for the IBM 650 installation at the University of Toronto. It has been applied to the results of self-consistent field calculations previously performed at this University on the FERUT computer. Results are given for Ne, V++, Kr, Ag+, and Pb+++. The results for Ne and V++ are compared with those calculated by Freeman using Allen's wave functions for Ne and Hartree's approximate wave functions for V++.

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