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The vapour phase complex ALF3·2HF an AB-initio molecular orbital study

✍ Scribed by A. Burkbardt; U. Wedig; D. Menz; G. Scholz

Book ID
104150262
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
45 KB
Volume
54
Category
Article
ISSN
0022-1139

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The vapour-phase complex AlF3(HF)2: an a
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✍ A. Burkhardt; U. Wedig; G. Scholz; D. Menz 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 332 KB

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

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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.

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✍ Paul Baybutt 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 326 KB

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