Spectroscopic Parameters of the Heteronuclear Diatomic Molecules of Ni, Pd, Pt, Cu, Ag and Au
C. W. Finley, John Ferrante
Abstract
Open-access reader
C. W. Finley, John Ferrante
Abstract
Open-access reader
The Embedded Atom Method (EAM) is used to calculate the binding energy curves for heteronuclear diatomic molecules of Ni, Pd, Pt, Cu, Ag and Au. The EAM potentials for the homonuclear metals are modified using two-body potentials for the AB alloys developed by R. A. Johnson. The binding energy curves are fit to the Morse potential and the spectroscopic parameters are determined. For the diatomic alloys for which there are experimental data, EAM gives good agreement in binding energy and the equilibrium harmonic frequency and good agreement for the anharmonicity constant.
OpenAlex reports 2 citations for this work. Citation counts describe recorded attention and do not establish research quality.
A contribution statement is not available in the OpenAlex record.
Method details are not available in the OpenAlex metadata.
Findings are not separately available in the OpenAlex metadata.
Limitations are not available in the OpenAlex metadata.
Application details are not available in the OpenAlex metadata.
The Embedded Atom Method (EAM) is used to calculate the binding energy curves for heteronuclear diatomic molecules of Ni, Pd, Pt, Cu, Ag and Au. The EAM potentials for the homonuclear metals are modified using two-body potentials for the AB alloys developed by R. A. Johnson. The binding energy curves are fit to the Morse potential and the spectroscopic parameters are determined. For the diatomic alloys for which there are experimental data, EAM gives good agreement in binding energy and the equilibrium harmonic frequency and good agreement for the anharmonicity constant.
Key concepts: Heteronuclear molecule, Homonuclear molecule, Diatomic molecule, Anharmonicity, Morse potential, Chemistry, Binding energy, Potential energy