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Date Published: 30/10/2019
Online Published: 30/10/2019
Abstract Views: 69
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DOI: https://doi.org/10.52714/dthu.40.10.2019.733
Issue
No. 40 (2019): Part B - Natural Sciences
Section
Natural Sciences Issue
How to Cite
Tran, T. M. N., Nguyen, M. T., Tran, Q. T., & Tran, V. T. (2019). A CASSCF/CASPT2 investigation on the electronic states of MnB20/−/+ clusters. Dong Thap University Journal of Science, 40, 53-59. https://doi.org/10.52714/dthu.40.10.2019.733

A CASSCF/CASPT2 investigation on the electronic states of MnB20/−/+ clusters

Thi My Nhan Tran1, Minh Thao Nguyen2, Quoc Tri Tran2, Van Tan Tran2
1 Student, Dong Thap University
2 Dong Thap University

Main Article Content

Abstract

This study investigated the geometrical and electronic structures of MnB20/−/+ clusters with the multiconfigurational CASSCF/CASPT2 method. The leading configuration, structural parameters, and relative energies of the low-lying states of the studied clusters are reported. The results indicated that the wave functions of low-lying states show a strong multi-reference property. The triangle isomer is predicted to be more stable than the linear one in both neutral and anionic clusters. Meanwhile, in cationic clusters the triangle and linear isomers have almost the same stability. The calculated ionization energy and electron affinity of the neutral ground state are 7.76 and 1.42 eV, respectively. By adding one B atom to MnB cluster, the obtained triangular-MnB2 cluster has higher stability than that of MnB cluster in anti-oxidation and anti-reduction.

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

Keywords

MnB20/−/ clusters, CASSCF/CASPT2 method, ionization energy, electron affinity, electronic states

References

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