|
|||||
|
|
A correlation-consistent basis set for Fe |
|
| Authors: | Alessandra Ricca Charles W Bauschlicher Jr |
| Institution: | (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 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. Received: 5 March 2001 / Accepted: 2 May 2001 / Published online: 9 August 2001 |
| Keywords: | : Basis set – Correlation-consistent – FeCO bond energies |
| 本文献已被 SpringerLink 等数据库收录！ | |