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Section:
Natural Sciences Issue (Vietnamese)
Date Published:
31/08/2016
Online Published:
31/08/2016
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412
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132
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 (số cũ), 21, 85-89. https://doi.org/10.52714/dthu.21.8.2016.381
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Assignment of photoelectron spectrum of MnS− cluster by computational quantum chemistry
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−.
Keywords
MnS−/0 clusters, electronic structure, CASSCF/NEVPT2
Article Details
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
References
[1]. Kestutis Aidas, Celestino Angeli and Keld L. Bak (2014), “The Dalton Quantum Chemistry Program System”, WIREs Comput. Mol. Sci., (4), p. 269-284.
[2]. C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger and J.-P. Malrieu (2001), “Introduction of n-Electron Valence States for Multireference Perturbation Theory”, The Journal of Chemical Physics, (114), p. 10252-10264.
[3]. Duncan W. Bruce (2000), Transition Metal Sulphides: Chemistry and Catalysis, John Wiley & Sons, Ltd., Dordrecht.
[4]. Rick A. Kendall, Thom H. Dunning and Robert J. Harrison (1992), “Electron Affi nities of the First-row Atoms Revisited. Systematic Basis Sets and Wave Functions”, The Journal of Chemical Physics, (96), p. 6796-6806.
[5]. Markus Reiher and Alexander Wolf (2004), “Exact Decoupling of the Dirac Hamiltonian. II. The Generalized Douglas-Kroll-Hess Transformation up to Arbitrary Order”, The Journal of Chemical Physics, (121), p. 10945-10956.
[6]. Markus Reiher and Alexander Wolf (2004), “Exact decoupling of the Dirac Hamiltonian. I. General Theory”, The Journal of Chemical Physics, (121), p. 2037-2047.
[7]. Igor Schapiro, Kantharuban Sivalingam and Frank Neese (2013), “Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies”, Journal of Chemical Theory and Computation, (9), p. 3567-3580.
[8]. Van Tan Tran and Marc F. A. Hendrickx (2013), “Molecular Structures for FeS4−/0 As Determined from an ab Initio Study of the Anion Photoelectron Spectra”, The Journal of Physical Chemistry A, (117), p. 3227-3234.
[9]. 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.
[10]. 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.
[2]. C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger and J.-P. Malrieu (2001), “Introduction of n-Electron Valence States for Multireference Perturbation Theory”, The Journal of Chemical Physics, (114), p. 10252-10264.
[3]. Duncan W. Bruce (2000), Transition Metal Sulphides: Chemistry and Catalysis, John Wiley & Sons, Ltd., Dordrecht.
[4]. Rick A. Kendall, Thom H. Dunning and Robert J. Harrison (1992), “Electron Affi nities of the First-row Atoms Revisited. Systematic Basis Sets and Wave Functions”, The Journal of Chemical Physics, (96), p. 6796-6806.
[5]. Markus Reiher and Alexander Wolf (2004), “Exact Decoupling of the Dirac Hamiltonian. II. The Generalized Douglas-Kroll-Hess Transformation up to Arbitrary Order”, The Journal of Chemical Physics, (121), p. 10945-10956.
[6]. Markus Reiher and Alexander Wolf (2004), “Exact decoupling of the Dirac Hamiltonian. I. General Theory”, The Journal of Chemical Physics, (121), p. 2037-2047.
[7]. Igor Schapiro, Kantharuban Sivalingam and Frank Neese (2013), “Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies”, Journal of Chemical Theory and Computation, (9), p. 3567-3580.
[8]. Van Tan Tran and Marc F. A. Hendrickx (2013), “Molecular Structures for FeS4−/0 As Determined from an ab Initio Study of the Anion Photoelectron Spectra”, The Journal of Physical Chemistry A, (117), p. 3227-3234.
[9]. 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.
[10]. 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.
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