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<p><b>Abstract</b>—A nonempirical model of fluorophosphate melts can be constructed to provide the same information about the anion structure as a precision full-scale experiment. At the same time, for high-molecular-weight ions, the model experiment can give a more detailed description than a full-scale experiment and can facilitate a better interpretation of the obtained experimental data. The data on the anion structure of LiPO<sub>3</sub>–LiF melts obtained in the model experiment based on semiempirical and nonempirical calculations are presented. Sufficient agreement between the data obtained and the binding energies calculated by the semiempirical PM3 method and the nonempirical method in the STO-3G basis set is analyzed. The qualitative pattern of the model experiment of structural changes occurred when adding LiF and a comparative characterization of the full-scale experiment values indicate a close quantitative agreement of the results. The constructed model dependences are well consistent with the results and values obtained by nuclear magnetic resonance.</p>

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Structures of Phosphate Melts Based on Lithium Metaphosphate in a Model Experiment

  • 期刊论文

  • 发表日期：

    2025年2月1日

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  • I. A. Babina,
  • N. A. Vekesser

摘要

Abstract—A nonempirical model of fluorophosphate melts can be constructed to provide the same information about the anion structure as a precision full-scale experiment. At the same time, for high-molecular-weight ions, the model experiment can give a more detailed description than a full-scale experiment and can facilitate a better interpretation of the obtained experimental data. The data on the anion structure of LiPO3–LiF melts obtained in the model experiment based on semiempirical and nonempirical calculations are presented. Sufficient agreement between the data obtained and the binding energies calculated by the semiempirical PM3 method and the nonempirical method in the STO-3G basis set is analyzed. The qualitative pattern of the model experiment of structural changes occurred when adding LiF and a comparative characterization of the full-scale experiment values indicate a close quantitative agreement of the results. The constructed model dependences are well consistent with the results and values obtained by nuclear magnetic resonance.