Assignment of photoelectron spectrum of MnS− cluster by computational quantum chemistry
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Abstract
The ground and excited electronic states of MnS−/0 clusters were investigated using CASSCF and NEVPT2 methods. The results show that the ground electronic state of MnS− cluster is 7Σ+ with 6 single electrons distributed in the predominantly 3d and 4s of Mn molecular orbitals, while that of MnS cluster is the 6Σ+. The computational results are used to interpret the photoelectron spectrum of MnS−.
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This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
Keywords
MnS−/0 clusters, electronic structure, CASSCF/NEVPT2
References
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