5373093 Macrocyclic complexes of yttrium, the lanthanides and the actinides having peripheral coupling functionalities

Comparative studies of quasi-relativisti

Comparative studies of quasi-relativistic density functional methods for the description of lanthanide and actinide complexes

✍ Valentina Vetere; Pascale Maldivi; Carlo Adamo 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 95 KB

## Abstract We present a comparative Density Functional Theory (DFT) study based on two different implementations of relativistic effects within the Kohn–Sham (KS) approach, to describe the metal–ligand interaction in I~3~M‐L complexes (L = NH~3~, NCCH~3~, CO and M = La, Nd, U). In the first model,