Analytical Hartree–Fock wave functions for the atoms Cs to Lr
✍ Scribed by Toshikatsu Koga; Katsutoshi Kanayama; Tadanori Watanabe; Takashi Imai; Ajit J. Thakkar
- Publisher
- Springer
- Year
- 2000
- Tongue
- English
- Weight
- 68 KB
- Volume
- 104
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
We have applied a discretized version of the generator coordinate Hartree᎐Fock method to generate adapted Gaussian basis sets for atoms Cs Ž . Ž . Zs55 to Lr Z s 103 . Our Hartree᎐Fock total energy results, for all atoms studied, are better than the corresponding Hartree᎐Fock energy results attained
We have solved the atomic Hartree᎐Fock equations by using the algebraic approach, expanding the single-particle radial wave function in terms of a Ž . modified Gaussian type orbitals GTOs basis. Several atomic properties such as Kato's cusp condition for the electron density or the correct asymptoti
Analytical, variational approximations to Hartree᎐Fock wave functions are constructed for the ground states of all the neutral atoms from He to Xe, the cations from Li q to Cs q , and the stable anions from H y to I y . The wave functions are constrained so that each atomic orbital agrees well with