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Application of density functional theory /Hartree-Fock hybrid methods. Geometries and bond dissociation energies of Al+ complexes

✍ Scribed by Detlef Stöckigt

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
406 KB
Volume
250
Category
Article
ISSN
0009-2614

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✦ Synopsis

A mixture of Hartree-Fock exchange and density functional theory exchange-correlation treatment has been applied to determine the geometry and bond dissociation energies (BDEs) of cationic AI+-X complexes (X = CH 3, NH 3, H20, OH, HF, HCN, HNC, CO, CN, CH20, CO 2, N 2, O z, and F2). By using the local spin density approximation and the 'Becke-3-Lee-Young-Parr' functionals each combined with three different basis sets (i.e. 6-31G(d, p), 6-311 + G(d, p), and 6-311 + + G(3df, 2p)), the present findings (i) show good agreement with experimental and theoretical results of M011er-Plesset, configuration interaction and Gaussian-2 (G2) calculations on BDE and geometry, (ii) yield predictions of as yet experimentally and theoretically unknown species, (iii) recommend the combination of the B3LYP/6-311 + G(d, p) method for the geometry optimization and the B3LYP/6-311 + + G(3df, 2p)//B3LYP/6-31 I + G(d, p) level to yield a sufficiently accurate description of the energetics of cationic aluminum complexes within a short time, and therefore (iv) support the successful application of DFF methods towards metal-ion complexes.

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