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On complex molecular orbitals in the extended HF scheme
✍ Scribed by J. Hendeković
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 245 KB
- Volume
- 21
- 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.
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 possibility of decreasing the number of molecular integrals to be calculated by using the same basis of high symmetry for all molecules is disked.