The Electronic Spectrum of Re 2 Cl 82 - : A Theoretical Study GAGLIARDI , Laura , ROOS , Björn
نویسنده
چکیده
One of the prototype compounds for metal−metal multiple bonding, the Re[2]Cl[8][2-] 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. GAGLIARDI, Laura, ROOS, Björn O. The Electronic Spectrum of Re2Cl82-: A Theoretical Study. Inorganic Chemistry, 2003, vol. 42, no. 5, p. 1599-1603 DOI : 10.1021/ic0261068
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The electronic spectrum of Re2Cl8 2-: a theoretical study.
One of the prototype compounds for metal-metal multiple bonding, the Re(2)Cl(8)(2)(-) 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 delta bond. The electronic spectrum...
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