Article Sidebar

PDF
Date Published: 24/12/2016
Online Published: 24/12/2016
Abstract Views: 46
Views PDF: 38
DOI: https://doi.org/10.52714/dthu.23.12.2016.419
Issue
No. 23 (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). 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.

Article Details

Creative Commons License

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

[1]. Francesco Aquilante, Luca De Vico, Nicolas Ferré, Giovanni Ghigo, Per-åke Malmqvist, Pavel Neogrády, Thomas Bondo Pedersen, Michal Pito?ák, Markus Reiher, Björn O. Roos, Luis Serrano-Andrés, Miroslav Urban, Valera Veryazov and Roland Lindh (2010), “MOLCAS 7: The Next Generation”, Journal of Computational Chemistry, (31), p. 224-247.
[2]. Ian G. Dance and Keith J. Fisher (1997), “Density Functional Calculations of Electronic Structure, Geometric Structure and Stability for Molecular Manganese Sulfide Clusters”, Dalton Transactions, p. 2563-2576.
[3]. Binyong Liang, Xuefeng Wang and Lester Andrews (2009), “Infrared Spectra and Density Functional Theory Calculations of Group 8 Transition Metal Sulfide Molecules”, The Journal of Physical Chemistry A, (113), p. 5375-5384.
[4]. Frank Neese (2012), “The ORCA Program System”, WIREs Computational Molecular Science, (2), p. 73-78.
[5]. Edward I. Stiefel (1996), Transition Metal Sulfur Chemistry: Biological and Industrial Significance and Key Trends, American Chemical Society, p. 2-38.
[6]. Van Tan Tran and Marc F. A. Hendrickx (2011), “Assignment of the Photoelectron Spectra of FeS3− by Density Functional Theory, CASPT2, and RCCSD(T) Calculations”, The Journal of Physical Chemistry A, (115), p. 13956-13964.
[7]. Van Tan Tran, Quoc Tri Tran and Marc F. A. Hendrickx (2015), “Geometric and Electronic Structures for MnS2–/0 Clusters by Interpreting the Anion Photoelectron Spectrum with Quantum Chemical Calculations”, The Journal of Physical Chemistry A, (119), p. 5626-5633.
[8]. Hua-Jin Zhai, Boggavarapu Kiran and Lai-Sheng Wang (2003), “Electronic and Structural Evolution of Monoiron Sulfur Clusters, FeSn− and FeSn (n = 1-6), from Anion Photoelectron Spectroscopy”, The Journal of Physical Chemistry A, (107), p. 2821-2828.
[9]. Nan Zhang, Hiroshi Kawamata, Atsushi Nakajima and Koji Kaya (1996), “Photoelectron Spectroscopy of Manganese-Sulfur Cluster Anions”, The Journal of Chemical Physics, (104), p. 36-41.
[10]. Nan Zhang, Takasuke Hayase, Hiroshi Kawamata, Kojiro Nakao, Atsushi Nakajima and Koji Kaya (1996), “Photoelectron Spectroscopy of Iron-Sulfur Cluster Anions”, The Journal of Chemical Physics, (104), p. 3413-3419.

Most read articles by the same author(s)

1 2 > >>