A comparative ab initio study of the molecular structures and electronic properties of diboron trioxide O(BO)2 and dicyanoether O(CN)2
β Scribed by Minh Tho Nguyen; Paul Ruelle; Tae-Kyu Ha
- Book ID
- 119115996
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 785 KB
- Volume
- 104
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ab initio study of structural, elastic, electronic and optical properties of the cubic spinel oxide SnMg 2 O 4 has been reported using the pseudo-potential plane-wave method within the local density approximation and the gradient generalized approximation for the exchange and correlation potential.
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