The structure of the complex AIF,( and its inherent bonding have been studied using Hartree-Fock calculations with extended basis sets like DZP and TZ2P. The calculations result in a six-membered cyclic structure for the local mmimum. The six-membered ring is built of two weakly deformed HF molecule
The vapour phase complex HFAlF3. A new ab initio molecular orbital study
✍ Scribed by L.A. Curtiss; G. Scholz
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 363 KB
- Volume
- 205
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
Similar to the HF-AlF, complex, the HF-FeF3 complex was found to have a C, structure. The HF and FeF3 subunits are nearly undistorted and connected via a long Fe-F bond ( IZ 208 pm, MP2 level). The HF subunit has a nearly free rotation about the FeF3 subunit.
Ab ioitio SCF MO ulculahons have been performed,for the reactants, products and reaction complex in the title rewtion. The infiuence of diffke and polarization basis functions in determining the presence of a reaction barrier was investigated. No barrier to the fonvard or reverse reactions was found
Kcccivud 4 Ocrobcr I97 3 Gaussian orbital calculations 01. the ESR coupling consrunts in the PI-2 radical arc prescnred, in cscellcnt agree mcnt with experiment.