Theoretical Chemistry Accounts

, Volume 106, Issue 4, pp 314–318

A correlation-consistent basis set for Fe

  • Alessandra Ricca
  • Charles W. Bauschlicher Jr
Regular article

DOI: 10.1007/s002140100279

Cite this article as:
Ricca, A. & Bauschlicher Jr, C. Theor Chem Acc (2001) 106: 314. doi:10.1007/s002140100279

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 D0 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.

Key words: Basis set – Correlation-consistent – FeCO bond energies

Copyright information

© Springer-Verlag Berlin Heidelberg 2001

Authors and Affiliations

  • Alessandra Ricca
    • 1
  • Charles W. Bauschlicher Jr
    • 2
  1. 1.NASA Ames Research Center, ELORET Corp., Mail Stop 230-3, Moffett Field, CA 94035, USAUS
  2. 2.NASA Ames Research Center, Space Technology Division, Mail Stop 230-3, Moffett Field, CA 94035, USAUS