Abstract
One of the prototype compounds for metal-metal multiple bonding, the Re2Cl82- ion, has been studied theoretically using multiconfigurational quantum chemical methods. The molecular structure of the ground state has been determined. It is shown that the effective bond order of the Re-Re bond is close to three, due to the weakness of, in particular, the δ bond. The electronic spectrum has been calculated with the inclusion of spin-orbit coupling. Observed spectral features have been reproduced with good accuracy, and a number of new assignments are suggested.
Original language | English (US) |
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Pages (from-to) | 1599-1603 |
Number of pages | 5 |
Journal | Inorganic chemistry |
Volume | 42 |
Issue number | 5 |
DOIs | |
State | Published - Mar 10 2003 |