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A CASSCF/MR-CCI study of the excited states of Fe(CO)5

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
302
Identifiers
DOI: 10.1016/s0009-2614(99)00149-9

Abstract

Abstract CASSCF/MR-CCI calculations have been performed to determine excited states of Fe(CO) 5 in the VUV region as well as the corresponding dipole moments. In spite of the high density of states between 25 000 and 45 000 cm −1, only three allowed transitions, with rather high oscillator strengths, 1 A 1′ → a 1 E′, 1 A 1′ → 1 A 2″, 1 A 1′ → b 1 E′ are present. The a 1 E′ state is metal-centered (3d to 3d excitation) whereas the 1 A 2″ and b 1 E′ correspond to 3d to π CO ∗ excitations. The importance of these states for dissociation processes is discussed.

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