Invariant densities and escape rates: Rigorous and computable approximations in the -norm

The relative performance of the local de

The relative performance of the local density approximation and gradient-corrected density functional theory for computing metal–ligand distances in Werner-type and organometallic complexes

✍ Mark R. Bray; Robert J. Deeth; Veronica J. Paget; Paul D. Sheen 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 157 KB 👁 2 views

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