✦ LIBER ✦
Complete basis set ab initio and hybrid density functional theory exploration of the potential energy surface in the reaction between an amino radical and nitrogen oxide
✍ Scribed by Branko S. Jursic
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 148 KB
- Volume
- 66
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
The potential energy surface for the reaction involving NH plus NO 2 was explored with a quadratic complete basis set ab initio approach and three hybrid density functional theory methods, the target being to accurately estimate activation barriers and the relative stability of the nitrogen᎐oxygen isomers. The computational results were compared with previously performed ab initio calculations and new, more accredited values for the NH NO rearrangement to HNNOH and for the HNNOH 2 decomposition reaction were suggested.