Low-coordinated phosphorus-phosphorus compounds. An ab initio study of the H2P2 and H2P+2 species
β Scribed by Minh Tho Nguyen
- Book ID
- 107942232
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 1005 KB
- Volume
- 109
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The poteniiaI surface for the reaction H,CN+H\* -HCN+H + Hz has been studieu by ab initio SCF calculations, using gaussian-type basis functions. A saddle point on the surface has been found, and a reaction path is proposed to explain the observed reIease tii kinetic energy.
Ab initio molecular-orbital calculations have been carried out on the H,SiN+ cation (C,,). In contrast with the isovalent H&N+ ion (C,,), a triplet state ('AZ) is the most stable, but the singlet state ('A, ) appears to be a local minimum, even at correlated levels. However, this singlet species ise