𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On localized orbitals in infinite, periodic systems

✍ Scribed by Hendrik J. Monkhorst

Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
241 KB
Volume
17
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

It is shown that in two-or three-dimensional periodic systems with an odd number of electrons per unit cell no unitary transformation of the canonical Hartree-Fock orbitais can produce equivalent, localized orbitals for all electrons. However, in one-dimensional systems such orbit& can be found. The physical impiications are discussed.

πŸ“œ SIMILAR VOLUMES

Localized orbitals in nonmetallic ring s
Localized orbitals in nonmetallic ring systems
✍ P. Reinhardt; J.-P. Malrieu; Γ€. Povill; J. Rubio πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 296 KB

Localized molecular Hartree᎐Fock orbitals have been determined by means of an iterative procedure consisting of orthogonalization and configuration interaction employing single excitations. For ring systems the rotational symmetry has been included explicitly to obtain Wannier-like orbitals suited f

Localized orbitals, electric field gradi
Localized orbitals, electric field gradients and diamagnetic shielding in hydrogen bonded systems
✍ J. Koller; D. Kocjan; M. Ε½aucer; A. A<zman πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 411 KB

Akitio localized molecular orbitals are used to evaluate the diamagnetic shielding3 and the electiic field gadients \_' in hydrogen bcnded,systems. Recently, localized rno&dar orbitals (IMO'S)' Table 1 Law been determined in hydrogen bonded systems in Geometries and :nergies.