Theoretical confirmation of a 4Δ ground state for FeH

✍ Scribed by Charles W. Bauschlicher Jr.; Stephen R. Langhoff

• Publisher: Elsevier Science
• Year: 1988
• Tongue: English
• Weight: 532 KB
• Volume: 145
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(88)80179-9

✦ Synopsis

Large CAS SCF/multireference configuration interaction (MRCI) and modified coupled pair functional (MCPF) calculations are carried out for the "A and 'A states of FeH using very large Gaussian basis sets. At the MCPF level, 3s and 3p correlation preferentially lowers the 'A state by 0.10 eV. Adding this inner-shell correlation effect to our best CAS SCF/MRCI + Q valence treatment results in a 4A-6A separation of 0.16 eV. This supports the interpretation of the photodetachment spectra of Stevens et al. that places the 6A state about 0.25 eV above the 4A ground state.