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A correlation-consistent basis set for Fe

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Abstract.

 A series of correlation-consistent basis sets are developed for Fe. Our best computed 5F–5D separation in the Fe atom is in excellent agreement with experiment. Our best estimate for the FeCO D 0 value is in good agreement with experiment. The 5Σ−–3Σ− separation in FeCO has an error of 3.6 kcal/mol; while the origin of this error is not clear, it is probably not due to the basis set.

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Authors and Affiliations

  1. NASA Ames Research Center, ELORET Corp., Mail Stop 230-3, Moffett Field, CA 94035, USA, , , , , , US

    Alessandra Ricca

  2. NASA Ames Research Center, Space Technology Division, Mail Stop 230-3, Moffett Field, CA 94035, USA, , , , , , US

    Charles W. Bauschlicher Jr

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  1. Alessandra Ricca
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  2. Charles W. Bauschlicher Jr
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Received: 5 March 2001 / Accepted: 2 May 2001 / Published online: 9 August 2001

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Ricca, A., Bauschlicher Jr, C. A correlation-consistent basis set for Fe. Theor Chem Acc 106, 314–318 (2001). https://doi.org/10.1007/s002140100279

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  • DOI: https://doi.org/10.1007/s002140100279

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