Cusp conditions for two electrons atoms in the Hylleraas aproximation

2018 ◽  
Vol 51 (13) ◽  
pp. 135001 ◽  
Author(s):  
F S Carvalho ◽  
J P Braga
Keyword(s):  
2008 ◽  
Vol 10 (23) ◽  
pp. 3320 ◽  
Author(s):  
Denis Bokhan ◽  
Seiichiro Ten-no ◽  
Jozef Noga
Keyword(s):  

1966 ◽  
Vol 45 (2) ◽  
pp. 556-559 ◽  
Author(s):  
Russell T Pack ◽  
W. Byers Brown

A new united atom perturbation theory of the interaction of two atoms at small separations is described. The key feature is a similarity transformation of the Schrödinger equation which enables the cusp conditions to be satisfied at both nuclei and preserves the correct molecular symmetry. The first-order theory is examined in detail and compared with other united atom theories. Numerical calculations are presented for the ground states of the systems H + 2 , HeH 2+ HeH, He 2 and Li + He, based mainly on Hartree-Fock wavefunctions for the united atoms, and are compared with accurate molecular calculations. The agreement is remarkably good for separations up to 1 bohr.


1972 ◽  
Vol 15 (1) ◽  
pp. 31-33 ◽  
Author(s):  
Sten Lunell
Keyword(s):  

2001 ◽  
Vol 79 (9) ◽  
pp. 1149-1158
Author(s):  
A K Bhatia ◽  
R J Drachman

Wave functions of the Hylleraas type were used earlier to calculate energy levels of muonic systems. Recently, we found in the case of the molecular ions H2+, D2+, and HD+ that it was necessary to include high powers of the internuclear distance in the Hylleraas functions to localize the nuclear motion when treating the ions as three-body systems without invoking the Born–Oppenheimer approximation. We tried the same approach in a muonic system, tdµ– (triton, deuteron, and muon). Improved convergence was obtained for J = 0 and 1 states for shorter expansions when we used this type of generalized Hylleraas function, but as the expansion length increased the high powers were no longer useful. We obtained good energy values for the two lowest J = 0 and 1 states and compared them with the best earlier calculations. Expectation values were obtained for various operators, the Fermi contact parameters, and the permanent quadrupole moment. The cusp conditions were also calculated. The polarizability of the ground state was then calculated using second-order perturbation theory with intermediate J = 1 pseudostates. (It should be possible to measure the polarizability by observing Rydberg states of atoms with tdµ– acting as the nucleus.) In addition, the initial sticking probability (an essential quantity in the analysis of muon catalyzed fusion) was calculated and compared with earlier results. PACS Nos.: 30.00, 36.10-k, 02.70-c


1996 ◽  
Vol 49 (6) ◽  
pp. 1095 ◽  
Author(s):  
Jamal Berakdar

In this work a three-body Coulomb wavefunction for the description of two continuum electrons moving in the field of a nucleus is constructed such that the Wannier threshold law for double escape is reproduced and the asymptotic Coulomb boundary conditions as well as the Kato cusp conditions are satisfied. It is shown that the absolute value of the total cross section, as well as the spin asymmetry, are well described by the present approach. Further, the excess-energy sharing between the two escaping electrons is calculated and analysed in light of the Wannier theory predictions. This is the first time an analytical three-body wavefunction is presented which is asymptotically exact and capable of describing threshold phenomena.


2015 ◽  
Vol 142 (8) ◽  
pp. 084111 ◽  
Author(s):  
Arne Lüchow ◽  
Alexander Sturm ◽  
Christoph Schulte ◽  
Kaveh Haghighi Mood

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