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All HMC Faculty Publications and Research

1993

Vibrational states

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Full-Text Articles in Physics

A Theoretical Investigation Of The Geometries, Vibrational Frequencies, And Binding Energies Of Several Mixed Alkali Halide Dimers, Robert J. Cave, Ian Ono '94 Dec 1993

A Theoretical Investigation Of The Geometries, Vibrational Frequencies, And Binding Energies Of Several Mixed Alkali Halide Dimers, Robert J. Cave, Ian Ono '94

All HMC Faculty Publications and Research

Results are presented from ab initio calculations on several mixed alkali halide dimers made up of Li, Na, F, and Cl. All of the dimers are investigated at the restricted Hartree–Fock level to provide ab initio estimates of geometries, vibrational frequencies, and binding energies. The dimer LiNaF2 is then treated using a variety of basis sets at the Hartree–Fock level, as well as at correlated levels (second‐order Møller–Plesset and coupled‐cluster singles and doubles) to examine the sensitivity of the calculations to use of higher levels of theory. The results are then compared to the experimental ...


A Theoretical Investigation Of The Geometries, Vibrational Frequencies, And Binding Energies Of Several Alkali Halide Dimers, Robert P. Dickey '93, David Maurice '91, Robert J. Cave, Richard J. Mawhorter Feb 1993

A Theoretical Investigation Of The Geometries, Vibrational Frequencies, And Binding Energies Of Several Alkali Halide Dimers, Robert P. Dickey '93, David Maurice '91, Robert J. Cave, Richard J. Mawhorter

All HMC Faculty Publications and Research

Results are presented from ab initio calculations on the symmetrical alkali halide dimers made up of Li, Na, K, F, and Cl. We examine the sensitivity of representative monomer and dimer geometries to the variation of the basis set with and without polarization and diffuse functions. The geometries are then compared with available experimental results. We have also calculated vibrational frequencies at the restricted Hartree–Fock level and examined the changes in geometry brought about by correlation using second‐order Møller–Plesset perturbation theory. It is found that Hartree–Fock theory in a modest basis set with diffuse and polarization ...