𝔖 Bobbio Scriptorium
✦   LIBER   ✦

About the calculation of exchange coupling constants in polynuclear transition metal complexes

✍ Scribed by Eliseo Ruiz; Antonio Rodríguez-Fortea; Joan Cano; Santiago Alvarez; Pere Alemany

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
188 KB
Volume
24
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The application of theoretical methods based on the density functional theory with hybrid functionals provides good estimates of the exchange coupling constants for polynuclear transition metal complexes. The accuracy is similar to that previously obtained for dinuclear compounds. We present test calculations on simple model systems based on H · · · He and CH~2~ · · · He units to compare with Hartree–Fock and multiconfigurational results. Calculations for complete, nonmodeled polynuclear transition metal complexes yield coupling constants in very good agreement with available experimental data. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 982–989, 2003

📜 SIMILAR VOLUMES

Broken symmetry approach to calculation
Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes
✍ Ruiz, Eliseo; Cano, Joan; Alvarez, Santiago; Alemany, Pere 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 200 KB 👁 2 views

The application of broken symmetry density functional calculations to homobinuclear and heterobinuclear transition metal complexes produces good estimates of the exchange coupling constants as compared to experimental data. The accuracy of different hybrid density functional theory methods was teste