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The Journal of Chemical Physics





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October 2015


We report a combined experimental and theoretical investigation of MnO−x and MnOx(x=1–3) clusters. Theoretically, geometrical configurations of various isomers of the clusters were optimized and vertical detachment energies for the anions were evaluated. The ground state of MnO− was predicted to be 5Σ+, followed by an excited state (7Σ+) 0.14 eV higher in energy. The ground state of MnO−2 is 5B2, with a 3B1 isomer 0.15 eV higher. MnO−3 is predicted to be a singlet D3h cluster. Vibrationally resolved photoelectron spectra of MnO−x were measured at several photon energies and under various experimental conditions, and were interpreted based on the theoretical results. The electron affinities of MnO, MnO2,and MnO3 were determined to be 1.375 (0.010), 2.06 (0.03), and 3.335 (0.010), respectively. Five excited states of MnO were observed and assigned using the theoretical results. The 7Σ+ excited state of MnO− was found to be significantly populated and was distinguished from the ground state of the anion by temperature dependent studies. We observed two isomers for MnO−2 and the detachment features from both isomers were assigned. Only one vibrationally resolved band was observed for MnO−3, which corresponds to transitions from the ground state of MnO−3 to that of MnO3. The combined experimental and theoretical studies allow us to elucidate the complicated electronic and geometricstructures of the various manganese oxide clusters and their anions.


Gutsev, G. L., Rao, B. K., Jena, P., et al. Experimental and theoretical study of the photoelectron spectra of MnO x − (x=1–3) clusters. The Journal of Chemical Physics 113, 1473 (2000). Copyright © 2000 AIP Publishing LLC.

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