Computational study on NiA1: ground state, structure, and spectroscopic constants using density-functional theory

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This paper discusses a computational study on NiA1 and ground state, structure, and spectroscopic constants using density-functional theory.

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4 p.

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Janardan, Smitha S. & Cundari, Thomas R., 1964- April 15, 2010.

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This paper is part of the collection entitled: UNT Scholarly Works and was provided by UNT Honors College to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 260 times . More information about this paper can be viewed below.

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  • Main Title: Computational study on NiA1: ground state, structure, and spectroscopic constants using density-functional theory
  • Series Title: University Scholars Day

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Description

This paper discusses a computational study on NiA1 and ground state, structure, and spectroscopic constants using density-functional theory.

Physical Description

4 p.

Notes

Abstract: The least computational expensive Hamiltonian (methods) and wavefunction (basis sets) for diatomic nickel-aluminum can be used in high performance turbine jet engines, in place of aluminum-coated nickel. The effects of basis functions under increasing levels of theory were compared to methods under increasing levels of theory. The free energy at two possible ground states, doublet or quartet, of nickel-aluminum was compared. The results consistently show the ground-state of nickel-aluminum is the doublet, and therefore has a bond between two valence electrons, one from each nickel and aluminum, and one unpaired electron. The data converged when using large number of basis sets, but did not produce precise results when compared with different methods. Results suggest the density-functional theory (DFT) and an augmented correlation consistent basis set are needed, at minimum, to properly optimize nickel-aluminum. The least computationally expensive, most precise basis set/method combination for diatomic NiA1 allows for further research in the least computationally expensive combination, of method and basis set, for large microclusters of NiA1, which could be used in engines as well.

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  • Seventh Annual University Scholars Day, 2010, Denton, Texas, United States

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  • April 15, 2010

Added to The UNT Digital Library

  • May 18, 2012, 10:45 a.m.

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  • Nov. 21, 2017, 8:29 p.m.

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Janardan, Smitha S. & Cundari, Thomas R., 1964-. Computational study on NiA1: ground state, structure, and spectroscopic constants using density-functional theory, paper, April 15, 2010; (digital.library.unt.edu/ark:/67531/metadc84338/: accessed December 13, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Honors College.