title: Ab initio quantum calculation of the diabatic coupling matrix elements for the self-exchange redox couples M(Cp)20/+ (M = Fe, Co; Cp = C5H5).
abstract: The diabatic couplings between the metal centers in M(Cp)20/+ (M = Fe, Co; Cp = C5H5) were evaluated using ab initio methods at the Hartree-Fock level of theory. Excellent agreement with the experimental estimate is found for the Fe(Cp)20/+ couple. For Co(Cp)20/+, the calculated numbers are substantially higher than the experimental estimates, suggesting that the latter may represent a considerable underestimate (a possibility mentioned in the experimental publication).
authors.affiliation: Department of Chemistry, Columbia University, New York, New York 10027, USA.
authors.forename: Mu-Hyun
authors.initials: MH
authors.lastname: Baik
authors.forename: Joseph B
authors.initials: JB
authors.lastname: Crystal
authors.forename: Richard A
authors.initials: RA
authors.lastname: Friesner