zhpsЖурнал прикладной спектроскопииZhurnal Prikladnoii Spektroskopii0514-7506B. I. Stepanov Institute of Physics of the National Academy of Scienceszhps-897Research ArticleСтатьиВзаимосвязь частоты симметричного валентного колебания связи ионов металлов II-IV периодов с молекулами воды и термодинамических функций образования акваионовRelationship of the Frequency of Symmetric Stretching Vibration of the Bond of Metal Ions of II-IV Periods with Water Molecules and Thermodynamic Functions of Aquaion FormationМихайловГ. П.MikhailovG. P.

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gpmihailov@mail.ruУфимский государственный авиационный технический университетUfa State Aviation Technical University202109102021885689693Copyright © Михайлов Г.П., 20212021Михайлов Г.П.Mikhailov G.P.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://zhps.ejournal.by/jour/article/view/897

Методом теории функционала плотности в приближении M062x/6-311+G(d,p) выполнен расчет оптимальной геометрии и спектра комбинационного рассеяния света аквакомплексов металлов II-IV периодов [M(H2O)6]n+ (Mn+ = Na+ , Be2+ , Mg2+ , Al3+ , Ca2+ , Sc2+ , Ti3+ , V2+ , V3+ , Cr3+ , Mn2+ , Fe2+ , Fe3+ , Co2+ , Co3+ , Ni2+ , Cu2+ , Zn2+ , Ga3+ и Li+ (m = 4)). Предложены корреляционные зависимости частоты симметричного валентного колебания связи иона металла с молекулами воды и термодинамических функций образования акваионов.

Using the density functional theory method in the approximation of M062x/6-311+G(d,p), the calculation was performed of the optimal geometry and Raman spectra of metal aquacomplexes of periods II-IV [M(H2O)6]n+ (Mn+ = Na+ , Be2+ , Mg2+ , Al3+ , Ca2+ , Sc2+ , Ti3+ , V2+ , V3+ , Cr3+ , Mn2+ , Fe2+ , Fe3+ , Co2+ , Co3+ , Ni2+ , Cu2+ , Zn2+ , Ga3+ и Li+ (m = 4)). Correlation dependences of the frequency of the symmetric stretching vibration of the bond of a metal ion with water molecules and the thermodynamic functions of the formation of aquaions are proposed.

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The authors declare that there are no conflicts of interest present.