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• W2051229807 abstract "The electronic and geometric structure of the 3d-transition metal monocarbonyls MCO, M=Sc, Ti, V, and Cr was investigated through coupled cluster (CC) and multireference variational methods (MRCI) combined with large basis sets. For the ground and a few low-lying excited states complete potential energy profiles were constructed at the CC-level of theory. The M–CO dissociation energies of the ground states X̃Σ−4,X̃Δ5,X̃Σ+6, and X̃A′7 are calculated to be 36, 27, 18, and 2kcal∕mol for ScCO, TiCO, VCO, and CrCO, with respect to Sc(F4),Ti(F5),V(D6),Cr(S7)+CO(XΣ+1). The bonding is rather complicated and could be attributed mainly to π-conjugation effects between the M and CO π-electrons, along with weak σ-charge transfer from CO to M atoms. Almost in all cases the metal atoms appear to be slightly positively charged, at least according to the direction of the dipole moment vectors and the MRCI population densities." @default.
• W2051229807 created "2016-06-24" @default.
• W2051229807 creator A5011169314 @default.
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• W2051229807 date "2005-08-15" @default.
• W2051229807 modified "2023-10-03" @default.
• W2051229807 title "Electronic and geometric structure of the 3d-transition metal monocarbonyls MCO, M=Sc, Ti, V, and Cr" @default.
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• W2051229807 doi "https://doi.org/10.1063/1.1949199" @default.
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