Ground state properties of small matrix-isolated molecules: FeH, FeN, FeCO and FeCO)2
Through the four examples for small molecules trapped in matrices we observe that the matrices may significantly influence the ground state properties, hence the observed spectral parameters. This effect arises mainly due to unsaturated coordination of the transition metal ion and is expected to be small for bigger molecules (or fragments of molecules) for which coordination conditions are improved, for example, Fe(CO)5.
Correlation corrections are certainly important in obtaining appropriate total energies. In the case of FeCO, the MP4SDTQ calculations even altered the energy sequence of various con figurations. However, Mossbauer parameters calculated before and after CI corrections differ only slightly. Though calculated Mossbauer parameters are strongly sensitive to the choice of an electronic configuration they are less sensitive to more rigorous CI calculations.
KeywordsIsomer Shift Quadrupole Splitting Electronic Configuration Electric Field Gradient Ground State Property
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