The application of effective core potentials in heavy atom molecules: A study of small gold clusters and molecules as a function of theoretical method
✍ Scribed by Joseph J. Belbruno
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 137 KB
- Volume
- 9
- Category
- Article
- ISSN
- 1042-7163
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✦ Synopsis
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, although other DFT methods provided similar results, based on comparison of the equilibrium bondlength and dissociation energy to experimental values. A number of ECPs were evaluated, and those potentials for which the valence electrons are described by at least a double zeta quality representation all provide similar predictions for the parameters of gold dimers and tetramers. These predictions were in good agreement with the results of more extensive calculations and experiment. The LANL2 ECP for Au combined with the B3P86 density functional method proved effective in reproducing the accepted structure of a number of small organogold molecules. The implication is that the relativistic terms are adequately represented by the ECP and that standard, computationally cost-effective methods may be used for large cluster-ligand molecules. The results are expected to be useful in the continuing study of small gold clusters and gold clusters modified with organic ligands.