✦ LIBER ✦
Ab initio calculations on the effect of different basis sets and electron correlation on the transition state for the reactions HNC ⇌ HCN and BCN ⇌ BNC
✍ Scribed by Christopher Glidewell; Colin Thomson
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 912 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
The geometry of the ground states of the isomers and transition state for the systems HCN * HNC and BCN + BNC have been investigated using a wide variety of basis sets, both at the self-consistentfield (SCF) level and including correlation at the second-, and third-order MBller-Plesset (MP2 and MP3) levels. The barrier to isomerization and the isomerization energy were shown to be strongly dependent on the basis set and method, particularly for the BCN system.