Calculated and experimental electronic structure of gaseous MnO3F and MnO3Clthinsp;

摘要

The gas phase electronic absorption spectra of MnO3F and MnO3Cl have been measured in the visible and near ultraviolet regions. Interpretation has been made by comparison with a molecular calculation for each molecule by the SCFndash;Xagr;ndash;SW method in terms ofC3vsymmetry. The calculated ground and excited states and observed electronic transitions correlate directly with those for the parent MnOminus;4cluster. The lowest excited state,1Ea, which correlated with the first1T1state of MnOminus;4, retains the characteristics of the parent state. The charge transfer originating from the halide atom is first observed in the1Ecexcited state in each molecule correlating with the second lowest1T2state in MnOminus;4.