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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


Adapted Gaussian basis sets for atoms Cs
✍ Jorge, F. E.; Librelon, P. R.; Neto, A. Canal 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 152 KB 👁 2 views

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

Hartree–Fock wave functions with a modif
✍ E. Buendía; F. J. Gálvez; A. Sarsa 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 139 KB 👁 1 views

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 Hartree–Fock wave functions s
✍ Toshikatsu Koga; Katsutoshi Kanayama; Shinya Watanabe; Ajit J. Thakkar 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 147 KB

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