Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9582276 | Chemical Physics Letters | 2005 | 5 Pages |
Abstract
The presence of a Co-Co bond path and associated bond critical point in the density Ï(r) for the compound Co2(CO)6(μ-CO)(μ-C4H2O2) (2) has been investigated by quantum calculations on the isolated molecule at the DFT/B3LYP level, by a periodic DFT calculation on the triclinic phase of 2 and also by multipole refinement on the experimental data for the triclinic phase. In all models examined, a ring critical point is the only critical point associated with the Co-Co vector.
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Authors
Louis J. Farrugia,