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Ligand basis functions in the calculation of the electronic structure of polynuclear transition metal carbonyls calculation of the structure of Re(CO)5

✍ Scribed by Kh. Missner; D. V. Korol'kov

Publisher
SP MAIK Nauka/Interperiodica
Year
1972
Tongue
English
Weight
383 KB
Volume
12
Category
Article
ISSN
0022-4766

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About the calculation of exchange coupli
About the calculation of exchange coupling constants in polynuclear transition metal complexes
✍ Eliseo Ruiz; Antonio RodrΓ­guez-Fortea; Joan Cano; Santiago Alvarez; Pere Alemany πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 188 KB

## 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 pr