, Volume 106, Issue 4, pp 314-318

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 5Σ3Σ 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.

Received: 5 March 2001 / Accepted: 2 May 2001 / Published online: 9 August 2001