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Homonuclear 3d transition-metal diatomics: A systematic density functional theory study

✍ Scribed by Barden, Christopher J.; Rienstra-Kiracofe, Jonathan C.; Schaefer, Henry F.

Book ID
120388978
Publisher
American Institute of Physics
Year
2000
Tongue
English
Weight
413 KB
Volume
113
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES

Benchmarking approximate density functio
Benchmarking approximate density functional theory. I. s/d excitation energies in 3d transition metal cations
✍ Max C. Holthausen πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 210 KB

## Abstract The performance of a number of different implementations of density functional theory (DFT) for predicting the __s/d__ interconfigurational energies of the __3d__ transition metal cations is investigated. Systematic comparisons of computed results with experimental data indicate that gr

Benchmarking approximate density functio
Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations
✍ Nathan E. Schultz; Yan Zhao; Donald G. Truhlar πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 143 KB

## Abstract Holthausen has recently provided a comprehensive study of density functional theory for calculating the s/d excitation energies of the 3d transition metal cations. This study did not include the effects of scalar relativistic effects, and we show here that the inclusion of scalar relati