Ground and low-lying states of FeH+ as derived from ab initio self-consistent field and configuration interaction calculations

M. Sodupe, J. M. Lluch, A. Oliva, F. Illas, J. Rubio

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21 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)6436-6442
JournalThe Journal of Chemical Physics
Volume90
Issue number11
DOIs
Publication statusPublished - 1 Jan 1989

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