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- W1992085999 abstract "The partitioning of the SCF total energy from the semiempirical method MINDO/SR into its physical and bond components was used to elucidate the nature of chemical bonds. This technique was applied to study the interaction of hydrogen with single iron atoms Feq (q = +1,0,−1) and with an Fe14 cluster. A detailed analysis of each physical component was carried out by splitting it into its s-s, p-p, d-d, s-p, s-d and p-d constituents, with the purpose of evaluating the participation of the atomic orbitais in the bond. Although the d orbitais of iron atoms show very little overlap with the s atomic orbitals of the hydrogen atom, they do contribute significantly to bonding through electrostatic diatomic interaction." @default.
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- W1992085999 date "1992-02-01" @default.
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- W1992085999 title "Diatomic energy partition as a tool for bond analysis" @default.
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- W1992085999 doi "https://doi.org/10.1016/0166-1280(92)80078-z" @default.
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