| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5389418 | Chemical Physics Letters | 2007 | 4 Pages |
Abstract
The AFOT formalism, which treats a molecule fragment by fragment, has hitherto been restricted to primarily Ï-electron systems. The method has been successfully applied to calculate the energetics and two-photon absorption properties of several organic molecules. The present work extends the formalism to include organometallic compounds, allowing non-Ï like valence framework. The extension also allows the use of effective core potentials (ECP). We apply the present modified AFOT formalism to calculate the low-lying excited states of a series of platinum poly-yne oligomers. Comparison with experiment indicates the suitability of the model for such compounds.
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Authors
G.P. Das, D.S. Dudis, A.T. Yeates, J.-P. Blaudeau,