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• W2074318328 abstract "Abstract Optimum geometries, vibrational frequencies and infrared intensities are determined by ab initio SCF calculations for the nickel carbonyls Ni(CO)n (n = 1–4) and some isotopically substituted derivatives. Basis set and correlation effects are examined for NiCO to check the reliability of the SCF approach. A detailed comparison with experiment is made for the calculated spectrum of Ni(CO)4. Predictions are made for Ni-C stretchings and bendings in NiCO, Ni(CO)2 and Ni(CO)3." @default.
• W2074318328 created "2016-06-24" @default.
• W2074318328 creator A5026760953 @default.
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• W2074318328 date "1986-04-01" @default.
• W2074318328 modified "2023-09-26" @default.
• W2074318328 title "Ab initio SCF study of the vibrational spectra of nickel carbonyls Ni(CO)n, n = 1–4" @default.
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• W2074318328 doi "https://doi.org/10.1016/0301-0104(86)80026-x" @default.
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