𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Localized orbitals in nonmetallic ring systems

✍ Scribed by P. Reinhardt; J.-P. Malrieu; À. Povill; J. Rubio

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
296 KB
Volume
70
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

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 for a posteriori correlation calculations using only the most important contributions within a limited region around one reference ring segment. Applications involving different estimates of the correlation Ž . energy include as model systems H , the ionic Li H , and a weakly bound 2 2nq1 n n Ž . beryllium ring as well as the strongly covalent molecule CH forming a closed ring. 2 36

In all cases, the localized and canonical MP2 results are close, and the localized Epstein᎐Nesbet second-order gives a good estimate of more expensive MP4 or CEPA-0 values.

📜 SIMILAR VOLUMES

On localized orbitals in infinite, perio
On localized orbitals in infinite, periodic systems
✍ Hendrik J. Monkhorst 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 241 KB

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

Localized orbitals, electric field gradi
Localized orbitals, electric field gradients and diamagnetic shielding in hydrogen bonded systems
✍ J. Koller; D. Kocjan; M. Žaucer; A. A<zman 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 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.