开放d壳层离子金属有机骨架中交换相互作用的半经验分析

IF 0.7 4区化学 Q4 CHEMISTRY, PHYSICAL

Russian Journal of Physical Chemistry A Pub Date : 2025-03-17 DOI:10.1134/S0036024424702601

A. L. Tchougreéff

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引用次数: 0

摘要

maga xtic程序包基于晶体场的有效哈密顿量理论，用于估计d壳层中磁矩之间有效交换的参数，由于铁磁对这些参数的贡献较小，该程序包得到了增强。更新后的包是基于实例的铁（III）和铬（III）的组成\(\mu \) 3-OM3(RCOO)6的三核碱性醋酸盐，以及他们的混合类似物进行测试。结果表明，开发/升级后的包能够重现几十cm-1范围内的交换参数的数量级或它们从一种金属过渡到另一种金属时的趋势。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Towards Semiempirical Analysis of Exchange Interactions in Metalorganic Frameworks with Open d-Shell Ions

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Towards Semiempirical Analysis of Exchange Interactions in Metalorganic Frameworks with Open d-Shell Ions

The MagAîxTic program package, which is based on the theory of effective Hamiltonian for crystal field and is used to estimate the parameters of effective exchange between magnetic moments in the d‑shells, is augmented by the smaller ferromagnetic contributions to those parameters. The updated package is tested based on the example of the three-nuclear basic acetates of iron(III) and chromium(III) of the composition \(\mu \)³-OM₃(RCOO)₆, as well as of their mixed analogs. It is shown that the developed/upgraded package is able to reproduce either orders of magnitude of the exchange parameters in the range of dozens cm^–1 or their trends upon transition from one metal to another.

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来源期刊

Russian Journal of Physical Chemistry A 化学-物理化学

CiteScore

1.20

自引率

14.30%

发文量

376

审稿时长

5.1 months

期刊介绍： Russian Journal of Physical Chemistry A. Focus on Chemistry (Zhurnal Fizicheskoi Khimii), founded in 1930, offers a comprehensive review of theoretical and experimental research from the Russian Academy of Sciences, leading research and academic centers from Russia and from all over the world. Articles are devoted to chemical thermodynamics and thermochemistry, biophysical chemistry, photochemistry and magnetochemistry, materials structure, quantum chemistry, physical chemistry of nanomaterials and solutions, surface phenomena and adsorption, and methods and techniques of physicochemical studies.