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Issue 21, 2002
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Structure and thermochemistry of Fe2S2−/0/+ gas phase clusters and their fragments. B3LYP calculations

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Abstract

The structures and relative energies of different isomers and different electronic states of Fe2S2−/0/+/2+, Fe2S−/0/+/2+, Fe2−/0/+/2+, FeS2−/0/+, FeS−/0/+, Fe−/0/+/2+, S2−/0, and S−/0 have been determined by density functional theory (DFT) using the B3LYP functional. Comparison is made with CASSCF/MRCI results for Fe2, FeS and Fe2S2. The broken symmetry approach provides a realistic description of the Heisenberg spin coupling in Fe2S20/+. The mean absolute deviations of bond dissociation energies, ionization energies and adiabatic electron affinities from available experimental results are 0.18, 0.31 and 0.20 eV, respectively.

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Publication details

The article was received on 22 Jul 2002, accepted on 04 Sep 2002 and first published on 26 Sep 2002


Article type: Paper
DOI: 10.1039/B207188F
Phys. Chem. Chem. Phys., 2002,4, 5234-5243

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    Structure and thermochemistry of Fe2S2−/0/+ gas phase clusters and their fragments. B3LYP calculations

    O. Hübner and J. Sauer, Phys. Chem. Chem. Phys., 2002, 4, 5234
    DOI: 10.1039/B207188F

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