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Equilibrium gas-phase structures of sodium fluoride, bromide, and iodide monomers and dimers. | LitMetric

AI Article Synopsis

  • The alkali halides sodium fluoride, sodium bromide, and sodium iodide exist as both monomers and dimers in the gas phase, and their structures have been reanalyzed using the EXPRESS method.
  • This method estimates vibrational amplitudes and applies correction terms to atom pairs, leveraging ab initio potential-energy surfaces for accuracy.
  • The new experimental structures obtained show good agreement with advanced computational calculations and are more precise than earlier studies.

Article Abstract

The alkali halides sodium fluoride, sodium bromide, and sodium iodide exist in the gas phase as both monomer and dimer species. A reanalysis of gas electron diffraction (GED) data collected earlier has been undertaken for each of these molecules using the EXPRESS method to yield experimental equilibrium structures. EXPRESS allows amplitudes of vibration to be estimated and correction terms to be applied to each pair of atoms in the refinement model. These quantities are calculated from the ab initio potential-energy surfaces corresponding to the vibrational modes of the monomer and dimer. Because they include many of the effects associated with large-amplitude modes of vibration and anharmonicity, we have been able to determine highly accurate experimental structures. These results are found to be in good agreement with those from high-level core-valence ab initio calculations and are substantially more precise than those obtained in previous structural studies.

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Source
http://dx.doi.org/10.1021/jp411202tDOI Listing

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