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Atomic and molecular spin-orbit coupling constants for 3d transition metal ions

โœ Scribed by Cole, G. Mattney; Garrett, Barry B.

Book ID
121243691
Publisher
American Chemical Society
Year
1970
Tongue
English
Weight
557 KB
Volume
9
Category
Article
ISSN
0020-1669

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๐Ÿ“œ SIMILAR VOLUMES

Gaussian basis sets for molecular calcul
Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms
โœ Hay, P. Jeffrey ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› American Institute of Physics ๐ŸŒ English โš– 883 KB

Augmented (4d) and (5d) Gaussian basis sets are presented which provide a balanced description of the 4s23dnโˆ’2, 4s3dnโˆ’1, and 3dn configurations of transitionโˆ’metal atoms. When compared to accurate Hartreeโ€“Fock calculations, the (4d) and (5d) expansions in the literature, which have been optimized fo