A pseudo-hamiltonian model for small alkali metal clusters |
| |
Authors: | BT Pickup W Byers Brown |
| |
Institution: | 1. Chemistry Department , University of Manchester , Manchester, M13 9PL;2. Quantum Chemistry Group , Uppsala University , Box 518, 751-20, Uppsala 1, Sweden |
| |
Abstract: | The dissociation energies and equilibrium geometries of the molecules Na3, Na3 +, K3 and K3 + are calculated using a simple model hamiltonian. The model was previously developed by Roach and Baybutt to explain an anomalous feature in the bonding of alkali metal diatomics. For polyatomics it is convenient to introduce a small gaussian expansion of Slater orbitals, and this also allows the use of an improved method of evaluating integrals over the core volumes. Although Na3 and K3 are only predicted to be metastable (like H3), their calculated ionization potentials are in quite good agreement with experiment. The failure of the model for the other alkali metals is discussed. |
| |
Keywords: | |
|
|