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Density Functional Studies of Actinyl Aquo Complexes Studied Using Small-Core Effective Core Potentials and a Scalar Four-Component Relativistic Method

✍ Scribed by Shamov, Grigory A.; Schreckenbach, Georg


Book ID
111672474
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
296 KB
Volume
109
Category
Article
ISSN
1089-5639

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The application of effective core potent
✍ Joseph J. Belbruno πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 137 KB πŸ‘ 2 views

## Geometric parameters and energies have been calculated for the ground and first excited states of the gold dimer using effective core potentials (ECPs) and a range of standard density functional theory (DFT) models. After initial evaluation, the B3P86 theoretical model was the procedure employed