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- W2073959202 abstract "A high-spin molecular-orbital study is made of $^{7}ensuremath{Sigma}$ FeO and O chemisorbed to Fe(100) in a small-cluster approximation. Bond lengths, force constants, binding energies, and electron energy levels are in promising agreement with experiment. Comparison is made to the low-energy electron diffraction study of Legg, Jona, Jepsen, and Marcus and the uv photoemission work of Brucker and Rhodin. It is suggested that correct theoretical structural determinations depend in a crucial way on occupying one-electron orbitals in the proper spin configuration." @default.
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- W2073959202 title "Molecular-orbital theory of bonding in FeO and chemisorbed oxygen on Fe(100)" @default.
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- W2073959202 doi "https://doi.org/10.1103/physrevb.16.900" @default.
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