Dissertation committee:
Αριστείδης Μαυρίδης Καθηγ. (Επιβλέπων), Απόστολος Καλέμος Λέκτορας, Αριστοτέλης Παπακονδύλης Επικ. Καθηγ., Ανδρέας Κούτσελος Αναπλ. Καθηγ., Ιωάννης Σάμιος Καθηγ.,, Ναούμ Μπακάλης Ερευνητής Β΄, Νεκτάριος Λαθιωτάκης Ερευνητής Γ΄
Summary:
We present a systematic and high level ab initio theoretical study of the iron
and cobalt oxide and the corresponding charged species, FeO0,± και CoO0,±.
Employing variational multireference (MRCI) and single reference coupled–
cluster methods combined with basis sets of quintuple quality, we have
calculated complete potential energy curves for 48, 24, and 4 states of FeO,
FeO+, and FeO– respectively, whereas 50, 31, and 7 states were calculated for
CoO, CoO+, and CoO–, respectively. For a few low–lying states core subvalence,
3s23p6 e– of the metal, and scalar relativistic effects have been taken into
account. We report energetics, spectroscopic parameters, dipole moments, and
spin–orbit coupling constants. The neutral species are quite ionic with a metal
to oxygen Mulliken charge transfer of ~ 0.6 e–. The overall agreement between
theory and experiment is good, but there are also important deviations. Despite
the seeming simplicity of these diatomic species, reliable results can only be
obtained at a high level of theory.
Keywords:
Computational Chemistry, Hartree-Fock approximation, Ab initio methods, multi-reference configuration interaction
