✦ LIBER ✦
Compton profiles and polarizability as two similar probes of the electronic structure of 14 electron diatomic molecules: An ab initio study
✍ Scribed by Mohammadou Mérawa; Michel Rérat; Albert Lichanot
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 242 KB
- Volume
- 71
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
High-and low-energy scattering properties, namely, Compton profiles Ž . and polarizability, respectively, were calculated at the configuration interaction CI level Ž . from molecular orbitals expressed in the linear combination of atomic orbitals LCAO model for 14 electron diatomic molecules. Extended atomic basis sets including about 100 Ž . Gaussian-type functions GTFs were used. The isotropic and directional Compton profiles and the polarizability show that the behavior of CO and N is rather similar but 2 very different from that of BF.