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Date Published: 31/08/2016
Online Published: 31/08/2016
Abstract Views: 60
Views PDF: 37
DOI: https://doi.org/10.52714/dthu.21.8.2016.381
Issue
No. 21 (2016): Part B - Natural Sciences
Section
Natural Sciences Issue (Vietnamese)
How to Cite
Tran, V. T., Tran, Q. T., Nguyen, M. T., Phan, T. C., & Tran, V. T. (2016). Assignment of photoelectron spectrum of MnS− cluster by computational quantum chemistry. Dong Thap University Journal of Science, 21, 85-89. https://doi.org/10.52714/dthu.21.8.2016.381

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

Main Article Content

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

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