Abstract
The electronic states of Cr(CO)/sub 5/ are investigated using ab initio SCF and configuration interaction (CI) wave functions in a small Gaussian basis. Using fixed bond lengths the /sup 1/A/sub 1/ state of the C/sub 4..nu../ square pyramid is found to be the lowest electronic state. The /sup 3/A/sub 2/' state of the D/sub 3h/ trigonal bipyramid is found to lie 9 kcal/mol higher in energy. The inclusion of electron correlation effects appears to play an important role in the relative ordering of states. Sixteen electronic states are investigated at various geometries, and the visible absorption band (500 nm) is attributed to the /sup 1/A/sub 1/ ..-->.. /sup 1/E transition of the C/sub 4..nu../ form of Cr(CO)/sub 5/. 9 tables, 8 figures, 27 references.
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