𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Effect of self-consistency and electron correlation on the spatial extension of bipolaronic defects

✍ Scribed by T.A. Niehaus; A. Di Carlo; Th. Frauenheim

Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
597 KB
Volume
5
Category
Article
ISSN
1566-1199

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Electron Correlations and Spatial Config
Electron Correlations and Spatial Configuration of the Bipolaron
✍ N.I. Kashirina; V.D. Lakhno; V.V. Sychyov πŸ“‚ Article πŸ“… 2002 πŸ› John Wiley and Sons 🌐 English βš– 101 KB

Bipolaron energy is calculated for various distances between the centers of polarization wells of two polarons with accounting the electron correlations. A singlet bipolaron is stable at a rather high energy of ion binding h h m % 0:143, h ΒΌ e 1 =e 0 (e 1 and e 0 are the high-frequency and static di

Spatial extension of the bipolaronic def
Spatial extension of the bipolaronic defect in highly conducting polymers based on five-membered aromatic rings
✍ Carlos AlemΓ‘n πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 391 KB

## Abstract The molecular geometries of neutral and dicationic oligomers comprising 7, 10, 13 and 16 rings of thiophene, furan and pyrrole were determined using quantum mechanical calculations. The usual benzenoid structure was characterized for neutral oligomers, whereas a quinoid structural defec

Ab initio calculations of the structure
Ab initio calculations of the structure and properties of disiloxane. The effect of electron correlation and basis set extension
✍ Micheal R. BΓ€r; Joachim. Sauer πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 672 KB

Ab initio calculations on the SCF, MP2, CI( SD) and CPF level are presented for disiloxane. The convergence of the results is studied for a series of basis sets of increasing quality. Large basis sets including f functions are necessary to obtain reliable results for the structure and the barrier to