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Correlated wavefunctions for two-electron systems using new screened hydrogen-like orbitals

A Moumeni, O Dulieu and C Le Sech

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A simple correlated wavefunction (with explicit dependence upon the interelectronic distance r12) is presented. The use of new screened hydrogen-like orbitals allows the determination of an analytic wavefunction having an exact behaviour when the two electrons are close to the nucleus, or when an electron moves at large distances from the other one. A scale parameter qe has been introduced in the Coulombic term qe/r12. In a variational approach, the authors have calculated average values for helium-like systems, showing an overall accuracy about 0.1% on the energies, with a three-parameter monoconfigurational wavefunction.


PACS

31.15.xt Variational techniques

Subjects

Atomic and molecular physics

Computational physics

Dates

Issue 22 (28 November 1990)



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