Calculation of atomic scattering factors for the helium atom by means of the six-term Hylleraas wave function

1963 ◽  
Vol 16 (9) ◽  
pp. 926-928 ◽  
Author(s):  
M. L. Rustgi ◽  
M. M. Shukla ◽  
A. N. Tripathi
2003 ◽  
Vol 307 (5-6) ◽  
pp. 326-336 ◽  
Author(s):  
N. Aquino ◽  
A. Flores-Riveros ◽  
J.F. Rivas-Silva
Keyword(s):  

1976 ◽  
Vol 54 (10) ◽  
pp. 1543-1549 ◽  
Author(s):  
Mary Kuriyan ◽  
Huw O. Pritchard

Variational calculations are reported on the 1sns singlet and triplet states of the helium atom, up to and including n = 26. By suitable choice of terms in the expansion for the wave function, significant economies in computer time are possible, and we quote an example of a 12-term uncorrelated wave function which gives a lower energy than Pekeris' 220-term correlated wave function. The problems of extending these calculations to much higher n (e.g. n > 100) to include states of astrophysical interest are enumerated.


1999 ◽  
Vol 54 (12) ◽  
pp. 711-717
Author(s):  
F. F. Seelig ◽  
G. A. Becker

Abstract Some low n1S and n3S states of the helium atom are computed with the aid of the e-e method which formulates the electronic wave function of the 2 electrons ψ = e-e F, where ϱ=Z(r1+r2)–½r12 and here Z = 2. Both the differential and the integral equation for F contain a pseudopotential Ṽ instead of the true potential V that contrary to V is finite. For the ground state, F = 1 yields nearly the Hartree-Fock SCF accuracy, whereas a multinomial expansion in r1, r2 , r2 yields a relative error of about 10-7 . All integrals can be computed analytically and are derived from one single “parent” integral.


1969 ◽  
Vol 47 (21) ◽  
pp. 2355-2361 ◽  
Author(s):  
A. R. Ruffa

The accuracy of quantum mechanical wave functions is examined in terms of certain stationary properties. The most elementary of these, namely that displayed by the class of wave functions which yields a stationary value for the total energy of the system, is demonstrated to necessarily require few other stationary properties, and none of these appear to be particularly useful. However, the class of wave functions which yields both stationary energies and charge densities has very important stationary properties. A theorem is proven which states that any wave function in this class yields a stationary expectation value for any operator which can be expressed as a sum of one-particle operators. Since the Hartree–Fock wave function is known to possess these same stationary properties, this theorem demonstrates that the Hartree–Fock wave function is one of the infinitely many wave functions of the class. Methods for generating other wave functions in this class by modifying the Hartree–Fock wave function without changing its stationary properties are applied to the calculation of wave functions for the helium atom.


The variational method of Hulthèn has been applied to the elastic scattering of slow electrons by helium atoms, the effect of exchange being taken into account in calculating the zero-order phase shift. Satisfactory agreement has been obtained with the results given by numerical integration of the integro-differential equation determining the scattering when the total wave function is taken to be completely antisymmetric. Even at very low electron energies (0·04 eV) the agreement with experiment is good.


Section I .—The exclusion principle of Pauli was introduced into the old quantum theory as an empirical fact that had been brought to light in the ordering of spectra. The new mechanics has provided some sort of explanation of the principle, for in a closed system with many electrons the mathematically possible stationary states can be separated into a number of groups, with the property that transitions between stationary states in different groups cannot occur. One of these group is made up of the stationary states corresponding occur. One of the these groups is made up of the stationary states corresponding to wave functions that are antisymmetrical in the co-ordinates of the electrons. Apart from accidental degeneracies, the stationary states in different groups have different energy values. The exclusion principle then states that only energy values belonging to the antisymmertical group are found in nature. The exclusion principle has had great success not only in explaining the spectra of helium and of more complicated atoms, but also, under the form of the Fermi-Dirac statistics, in accounting for metallic conduction and ferromagnetism. In all these phenomena we are dealing with systems is stationary states, possessing energy values which are discrete, although they may lie very close together. Now, as was first emphasised by Oppenheimer, we must also use antisymmetrical wave-functions to describe aperiodic phenomena, such as the collision between an electron and an atom. If we do not, we obtain probabilities for the formation of atoms whose wave-funtions are not antisymmetrical, as we shall show in section 4, where we consider the collision between an electron and a helium atom. A helium atom described by a symmetrical wave-function would show a singlet series in palce of the observed triplets and triplet series in place of the observed singlets. The wave-functions of open systems are essentially degenerate; the symmetical and antisymmetrical solution are not separated from one another by a finite energy difference; but for any arbitrary value of the energy (and of the other integrals of the motion) we can form a symmetrical and an antisymmetrical solution. This is somewhat fundamental difference between open and closed systems. For closed systems containing two electrons there exist only the symmetrical and the antisymmetical solution; but for open systems we might take any combination of the two. In fact, to describe an observable phenomenon such as a collision, the wave-function that it would first occur to us to use is a combination of the two. To fix our ideas we shall discuss the collision between two electrons. Our arguments could equally well be applied to the collision between an electron and a hydrogen atom, the problem originally discussed by Born; but the former is the simpler case, and perhaps illustrates our theory better.


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