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Extended Hueckel calculations and the role of d orbitals in transition-metal-cluster bonding

✍ Scribed by Evans, D. G.


Book ID
126902219
Publisher
American Chemical Society
Year
1986
Tongue
English
Weight
413 KB
Volume
25
Category
Article
ISSN
0020-1669

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Gaussian basis sets for molecular calcul
✍ Hay, P. Jeffrey πŸ“‚ Article πŸ“… 1977 πŸ› American Institute of Physics 🌐 English βš– 883 KB

Augmented (4d) and (5d) Gaussian basis sets are presented which provide a balanced description of the 4s23dnβˆ’2, 4s3dnβˆ’1, and 3dn configurations of transitionβˆ’metal atoms. When compared to accurate Hartree–Fock calculations, the (4d) and (5d) expansions in the literature, which have been optimized fo