Optimized metal᎐ligand M᎐L bond lengths for 17 classical Werner-type transition-metal Ž . complexes were calculated using the local density approximation LDA and a gradient-Ž . ## corrected GC extension. GCs lengthen the bonds by between 0.02 and 0.09 A relative to ˚the LDA results. The latter ran
Bonding properties of IIA and IIB dimers in density functional theory with gradient corrections to the local density approximation
✍ Scribed by G. Ortiz; P. Ballone
- Publisher
- Springer
- Year
- 1991
- Tongue
- English
- Weight
- 348 KB
- Volume
- 19
- Category
- Article
- ISSN
- 1434-6060
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Three popular approximations to density functional theory are used to calculate equilibrium bond lengths, atomization energies, and vibrational frequencies of 10 rare-gas diatomic molecules. We investigated the results for the local density Ž . approximation LDA , the Perdew᎐Wang 91 generalized-grad
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