The electronic spectrum of Re2Cl82-: A theoretical study

Laura Gagliardi, Bjǒrn O. Roos

Research output: Contribution to journalArticlepeer-review

102 Scopus citations


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 languageEnglish (US)
Pages (from-to)1599-1603
Number of pages5
JournalInorganic chemistry
Issue number5
StatePublished - Mar 10 2003


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