Ab initiocalculations of transition metal complexes
- 20 October 1980
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 41 (3) , 519-527
- https://doi.org/10.1080/00268978000102961
Abstract
The He(I) and He(II) photoelectron spectra of Fe(CO)2(NO)2 are reported and suggest a different assignment of the low energy region of the spectrum from that given by previous SCF calculations. Extended basis set calculations are described which include limited correlation effects in the ground and ionic states. These calculations show that it is the greater correlation energy associated with the Fe-NO π bonding molecular orbitals, compared to the iron 3d orbitals, which is responsible for the incorrect ordering of the ionic states given by SCF calculations.Keywords
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