Ab-initio calculations of the electronic structure and properties of the diatomic zinc monohalides ZnX (X=F, Cl, Br, I)
โ Scribed by Graham A. Bowmaker; Peter Schwerdtfeger
- Book ID
- 113257134
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 383 KB
- Volume
- 205
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
## Abstract Based on the density functional theory (DFT), the lattice constants and atomic positions of BiOX (X = F, Cl, Br, I) species have been optimized, and the electronic and optical properties of the relaxed species have been calculated, with Bi 5d states considered or not. Relaxation general
## 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