𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Comparison of the electronic structures of VOHal3 and POHal3 analogues (Hal = F, Cl, Br) by UPS and SCC-Xα calculations

✍ Scribed by Susanne Elbel; Jens Kudnig; Gerda Rünger; Michael Grodzicki


Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
644 KB
Volume
37
Category
Article
ISSN
0368-2048

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Ab Initio calculations of the stabilizat
✍ Mustafa R. Helal; Yaser A. Yousef; Akef T. Afaneh 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 94 KB 👁 1 views

## Abstract HF, MP2, and B3LYP calculations with different basis sets have been used in the computation of the stabilization energies of C~3~H~7~X isomers, where X is F, Cl, and Br. The experimental stabilization energies of the structural isomers of C~3~H~7~Cl and C~3~H~7~Br have been reproduced v

DFT calculations on the electronic struc
✍ Wen Lai Huang; Qingshan Zhu 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 509 KB

## Abstract The electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts have been calculated with and without Bi 5__d__ states using the experimental lattice parameters, via the plane‐wave pseudopotential method based on density functional theory (DFT). BiOF exhibits a direct band gap of 3.