A first-principles study of diatomic NiAl: Ground state, structure, and spectroscopic constants

Authors

  • Thomas R. Cundari,

    Corresponding author
    1. Department of Chemistry, Center for Advanced Scientific Computing and Modeling (CASCaM), Institute for Science and Engineering Simulation (ISES), University of North Texas, Denton, TX 76203
    • Department of Chemistry, Center for Advanced Scientific Computing and Modeling (CASCaM), Institute for Science and Engineering Simulation (ISES), University of North Texas, Denton, TX 76203
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  • Smitha S. Janardan,

    1. Department of Chemistry, Center for Advanced Scientific Computing and Modeling (CASCaM), Institute for Science and Engineering Simulation (ISES), University of North Texas, Denton, TX 76203
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  • Olayinka Olatunji-Ojo,

    1. Department of Chemistry, Center for Advanced Scientific Computing and Modeling (CASCaM), Institute for Science and Engineering Simulation (ISES), University of North Texas, Denton, TX 76203
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  • Brent R. Wilson

    1. Department of Chemistry, Center for Advanced Scientific Computing and Modeling (CASCaM), Institute for Science and Engineering Simulation (ISES), University of North Texas, Denton, TX 76203
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Abstract

A computational study of diatomic NiAl is reported. Molecular properties evaluated include the equilibrium bond length (re), equilibrium stretching frequency (ωe), doublet-quartet energy splitting, and nickel-aluminum bond strength. Several interesting conclusions have resulted from this research. First, convergence in calculated properties is smoother with recently reported correlation consistent basis sets than earlier basis sets for Ni and Al. Second, with the exception of bond strength, basis set limit properties extrapolated using correlation basis sets are in agreement with reported data. Third, this research suggests that caution may be needed with regard to the use of DFT for developing interatomic potentials for larger scale simulations. For example, B97-1 showed better agreement with reported re for 2NiAl than B3LYP. However, the situation was reversed for the calculation of ωe. With respect to bond strength, the situation is unclear due to the scatter among experiment and calculations. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

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