(1) NASA Ames Research Center, ELORET Corp., Mail Stop 230-3, Moffett Field, CA 94035, USA, US;(2) NASA Ames Research Center, Space Technology Division, Mail Stop 230-3, Moffett Field, CA 94035, USA, US
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 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. Received: 5 March 2001 / Accepted: 2 May 2001 / Published online: 9 August 2001