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Extended Hartree–Fock self-consistent field with some results for berylliumlike atomic systems

✍ Scribed by A. P. Jucys; V. M. Lazauskas

Publisher
John Wiley and Sons
Year
1974
Tongue
English
Weight
697 KB
Volume
8
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The general methods of deriving the extended Hartree–Fock equations are described. The rules for going over from the energy expression in the ordinary method of calculation to that in an extended one are reformulated and illustrated. The extended Hartree—Fock equations for berylliumlike atomic systems based on the use of nonorthogonal radial orbitals are given and solved. The numerical values of overlap integrals and total energies are given and discussed.

📜 SIMILAR VOLUMES

Ab initio Dirac—Fock self-consistent fie
Ab initio Dirac—Fock self-consistent field calculations for open-shell heavy-atom systems: bonding in AuH+ ion
✍ Yasuyuki Ishikawa; Gulzari L. Malli; N.C. Pyper 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 312 KB

A Dirac-Fock self-consistent field scheme for open-shell molecules is implemented in terms of the generalized coupling operator formalism. The method is applied to the ground state Ft/2 of the AuH + ion in order to evaluate the effects of relativity on chemical bonding of this species. The effects o