✦ LIBER ✦
A study of nitrogen oxides by using density functional theory and their comparison with ab initio and experimental data
✍ Scribed by Branko S. Jursic
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- English
- Weight
- 459 KB
- Volume
- 58
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Ab initio and density functional theory (DFT) methods have been applied to generated geometries of chemical systems built only from nitrogen and oxygen. The results of hybrid, local, and nonlocal DFT methods were compared with ab initio HF and MP2 methods. The suitability of DFT methods for modeling nitrogen-oxygen chemical systems is discussed.