RececeQred 8 July 3.910 . ' Some ~nequkities aiie derived for electronic expectation values in position and ~~rneat~ spaces from theoretkal considerations inchtding the Schwvarz inequality. The influence of the type of the basis (usual exponential orbitala or gaussian orbits.&) is analysed. Numerica
Two-electron atomic systems confined within spheroidal boxes
✍ Scribed by A. Corella-Madueño; R. A. Rosas; J. L. Marín; R. Riera
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 393 KB
- Volume
- 77
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
The direct variational method is used to estimate some interesting physical properties of the He atom and the Li + ion confined within impenetrable spheroidal boxes. A comparative investigation of the ground-state energy, pressure, polarizability, dipole, and quadrupole moments with those of the He atom inside boxes with paraboloidal walls is made. The overall results show a similar qualitative behavior. However, for Li + there are quantitative differences on such properties due to its major nuclear charge, as expected. The trial wave function is constructed as a product of two hydrogenic wave functions adapted to the geometry of the confining boxes.
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The correlation effect for two-electron atomic systems has been taken into account by modifying the potential of the electron interactions appearing in the Hartree-Fock equation. The correlation energies obtained for H-, He, Li+ and Be 2t-differ by less than 20% from the exact values.
A simple and accurate variational wave function in which the dependence in the interelectronic distance is factored is proposed to describe S-type states of two-electron atomic systems. We introduce a parameterization which generalizes the previous ones used in this same framework and which allows u
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