{"title":"Structural and Spectral Signatures of Alkali Metal Ions in Water Clusters","authors":"Yu. V. Novakovskaya","doi":"10.3103/S1541308X23030068","DOIUrl":null,"url":null,"abstract":"<p>Analysis of the results of nonempirical simulations of Met<sup>+</sup>(H<sub>2</sub>O)<sub><i>n</i></sub> clusters with Met = Li, Na, and K, and <i>n</i> = 20–55 carried out at the density functional level with B3LYP exchange-correlation functional and extended double-zeta basis sets revealed the prevailing structure motifs of the aqua complexes of alkali metal ions and their fingerprints in the infrared absorption spectra in the range of 2000–4000 cm<sup>–1</sup>. The hydration structures of the ions are found to be predetermined by the balance between the conjugated H-bonded rings and extended ordered H-bonded sequences. The extension of the latter is shown to decrease with an increase in the effective radius of the ion, which is reflected in the stronger localization of the coupling of OH oscillators within the homodromic structural rings and the respective shift in the characteristic frequencies within the OH stretching domain.</p>","PeriodicalId":732,"journal":{"name":"Physics of Wave Phenomena","volume":"31 3","pages":"141 - 150"},"PeriodicalIF":1.1000,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physics of Wave Phenomena","FirstCategoryId":"101","ListUrlMain":"https://link.springer.com/article/10.3103/S1541308X23030068","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 1
Abstract
Analysis of the results of nonempirical simulations of Met+(H2O)n clusters with Met = Li, Na, and K, and n = 20–55 carried out at the density functional level with B3LYP exchange-correlation functional and extended double-zeta basis sets revealed the prevailing structure motifs of the aqua complexes of alkali metal ions and their fingerprints in the infrared absorption spectra in the range of 2000–4000 cm–1. The hydration structures of the ions are found to be predetermined by the balance between the conjugated H-bonded rings and extended ordered H-bonded sequences. The extension of the latter is shown to decrease with an increase in the effective radius of the ion, which is reflected in the stronger localization of the coupling of OH oscillators within the homodromic structural rings and the respective shift in the characteristic frequencies within the OH stretching domain.
期刊介绍：
Physics of Wave Phenomena publishes original contributions in general and nonlinear wave theory, original experimental results in optics, acoustics and radiophysics. The fields of physics represented in this journal include nonlinear optics, acoustics, and radiophysics; nonlinear effects of any nature including nonlinear dynamics and chaos; phase transitions including light- and sound-induced; laser physics; optical and other spectroscopies; new instruments, methods, and measurements of wave and oscillatory processes; remote sensing of waves in natural media; wave interactions in biophysics, econophysics and other cross-disciplinary areas.
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