𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Atomic shell structure in Hartree—Fock theory

✍ Scribed by K.D. Sen; Marlina Slamet; Viraht Sahni

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
331 KB
Volume
205
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The radial density distribution function computed from the spherically averaged numerical Hartree-Fock density is found to reveal distinct topological features characteristic of the shell structure of atoms beyond Ar for which hitherto reported studies based on the analytical Hartree-Fock density do not show the formal shell structure. Based on the numerical evidence, the location of the midpoint corresponding to the last two successive points of inflection in the distribution function is proposed to define the core-valence separation for heavier atoms (Z, 19).

📜 SIMILAR VOLUMES

Orbital energies and Koopmans' theorem i
Orbital energies and Koopmans' theorem in open-shell Hartree-Fock theory
✍ J.L. Dodds; R. McWeeny 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 455 KB

In (restricted) open-shell Hartree-Fock theory, the ebenvalues of the effective hamiltonian do not have the &al significance as negative jonization potentials (Koopmans' theorem). By defii orbital energies in terms of certain en-. ergyexpectation values, it is possible to obtain analogues of Koopman

Hartree-fock transition theory and multi
Hartree-fock transition theory and multi-electron transitions in atoms and molecules
✍ C.A. Nicolaides 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 641 KB

W&ieIectron tnnsitions cau be induced via electron correlation. However, in many cases, such transItIons can atso be understood in terms of orbitaI relaxation and their probabiIity can be estimated from theAWe&on Hartree-Fock theory of transitions. Thus, even when complex aIgorIthms, like the RPA, f