Assignment of photoelectron spectrum of MnS− cluster by computational quantum chemistry

Van Tran Tran, Quoc Tri Tran1, Minh Thao Nguyen1, Trung Cang Phan1, Van Tan Tran1
1 Dong Thap University

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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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References

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