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Date Published: 24/12/2016
Online Published: 24/12/2016
Abstract Views: 46
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DOI: https://doi.org/10.52714/dthu.23.12.2016.419
Issue
No. 23 (2016): Part B - Natural Sciences
Section
Natural Sciences Issue
How to Cite
Tran, V. T., Tran, Q. T., Nguyen, M. T., Phan, T. C., & Tran, V. T. (2016). Investigation on the geometrical and electronic structures of MnS3−/0 clusters by computational chemistry and interpretation of the anion photoelectron spectrum. Dong Thap University Journal of Science, 23, 84-90. https://doi.org/10.52714/dthu.23.12.2016.419

Investigation on the geometrical and electronic structures of MnS3−/0 clusters by computational chemistry and interpretation of the anion photoelectron spectrum

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

Main Article Content

Abstract

The B3LYP functional and CASPT2 method are utilized to investigate the geometrical and electronic structures of MnS3−/0 clusters. The results show that the stability of the anionic isomers decreases from η2-(S2)MnS− to MnS3− and to η2-(S3)Mn−. The stability of the neutral isomers decreases from η2-(S2)MnS to η2-(S3)Mn and to MnS3. The ground state of the anionic cluster is calculated to be the 5B2 of η2-(S2)MnS− isomer, while that of the neutral is the 4B1 of the same isomer. The photoelectron spectrum of MnS3− is interpreted by electron detachments from the most stable η2-(S2)MnS− isomer and from the metastable MnS3− and η2-(S3)Mn− isomers.

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This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

Keywords

MnS3−/0 clusters, geometrical structure, electronic structure, CASSCF/CASPT2

References

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