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Date Published: 28/02/2018
Online Published: 28/02/2018
Abstract Views: 53
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DOI: https://doi.org/10.52714/dthu.30.2.2018.557
Issue
No. 30 (2018): Part B - Natural Sciences
Section
Natural Sciences Issue
How to Cite
Huynh, B. P. H., Nguyen, M. T., Phan, T. C., Tran, Q. T., & Tran, V. T. (2018). An investigation of the geometrical and electronic structures of MnB0/−/+ clusters by multiconfigurational CASSCF/CASPT2 method. Dong Thap University Journal of Science, 30, 95-101. https://doi.org/10.52714/dthu.30.2.2018.557

An investigation of the geometrical and electronic structures of MnB0/−/+ clusters by multiconfigurational CASSCF/CASPT2 method

Bach Phuc Hau Huynh1, Minh Thao Nguyen1,2, Trung Cang Phan1, Quoc Tri Tran1, Van Tan Tran1
1 Dong Thap University
2 University of Scieence, Vietnam National University Ho Chi Minh city

Main Article Content

Abstract

The geometrical and electronic structures of MnB0/−/+ clusters were investigated using the multiconfigurational CASSCF/CASPT2 method. The potential energy curves of the low-lying electronic states were built. The obtained results such as electron configurations, bond distances, harmonic vibrational frequencies, relative energies, electron affinity, and ionization energy of MnB cluster were reported. These results showed that the wave functions of the low-lying electronic states of MnB0/−/+ had a strong multiconfigurational property.

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Creative Commons License

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

Keywords

Geometrical structure, electronic structure, CASSCF/CASPT2 method, MnB0/−/ clusters

References

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