Hartree—Fock states energy spectra for icosahedral open-shell structures with electronic configurations gN (N=1–7)

✍ Scribed by B.N. Plakhutin

• Book ID: 103031109
• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 350 KB
• Volume: 227
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00827-2

✦ Synopsis

We derived the Hat-tree-Fock energy of states arising from the molecular open-shell electronic configurations f (dim g= 4; N= l-7) of icosahedral symmetry systems. These energies are represented in terms of the integral invariants (reduced electronic repulsion matrix elements) Hk(g, g) which are close in their physical nature to the Slater-Condon parameters Fk(l, 1) for an atom with configuration IN. Similar representations are derived for the electronic repulsion integrals ( mn 1 m'n') over the fourfold degenerate g orbitals of 'standard assignment'.

E(2S+11-,yN)=Er+ 1 c+'H"(y,y), k

i.e. in a form, similar to the representation of atomic