Resum
The electronic states of FeH+ dissociating into Fe+ (6D) and H (2S) have been studied at the restricted open Hartree-Fock (ROHF) and configuration interaction (CI) level of theory, using a pseudopotential approach and considering or not relativistic effects. The ground state appears to be a 5Δ at the ROHF level but inclusion of correlation effects leads to a 5Π ground state. Nevertheless both states exhibit in all cases a near degeneracy. The calculated D0 is about 90% of the experimental value at the CI level whereas ROHF calculations account only for about 25% of the experimental dissociation energy. © 1989 American Institute of Physics.
Idioma original | Anglès |
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Pàgines (de-a) | 6436-6442 |
Revista | The Journal of Chemical Physics |
Volum | 90 |
Número | 11 |
DOIs | |
Estat de la publicació | Publicada - 1 de gen. 1989 |