溶液中Li@B10H14第一超极化率的构象依赖性

IF 1.2 4区化学 Q4 CHEMISTRY, PHYSICAL Physics and Chemistry of Liquids Pub Date : 2023-02-20 DOI:10.3390/liquids3010012

Idney Brandão, T. L. Fonseca, H. C. Georg, M. A. Castro, R. B. Pontes

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引用次数: 0

摘要

利用ASEC-FEG方法结合原子模拟，我们对氯仿和水中的十氢硼酸锂(Li@B10H14)配合物的Cs构象进行了几何优化，该构象已被证明在气相中最稳定，并计算了其第一次超极化率。在室温下，ASEC-FEG计算表明该构象只在氯仿中稳定。然而，我们发现Cs构象在氯仿中的非线性响应是温和的，其超极化率的结果与C2v构象的结果相比明显降低。

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Conformational Dependence of the First Hyperpolarizability of the Li@B10H14 in Solution

Using the ASEC-FEG approach in combination with atomistic simulations, we performed geometry optimizations of a Cs conformer of the lithium decahydroborate (Li@B10H14) complex in chloroform and in water, which has been shown to be the most stable in the gas phase and calculated its first hyperpolarizability. At room temperature, ASEC-FEG calculations show that this conformer is stable only in chloroform. However, it is found that the nonlinear response of the Cs conformer in chloroform is mild, and the result for the hyperpolarizability is markedly decreased in comparison with the result of the C2v conformer.

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来源期刊

Physics and Chemistry of Liquids 化学-物理：凝聚态物理

CiteScore

3.30

自引率

8.30%

发文量

审稿时长

6-12 weeks

期刊介绍： Physics and Chemistry of Liquids publishes experimental and theoretical papers, letters and reviews aimed at furthering the understanding of the liquid state. The coverage embraces the whole spectrum of liquids, from simple monatomic liquids and their mixtures, through charged liquids (e.g. ionic melts, liquid metals and their alloys, ions in aqueous solution, and metal-electrolyte systems) to molecular liquids of all kinds. It also covers quantum fluids and superfluids, such as Fermi and non-Fermi liquids, superconductors, Bose-Einstein condensates, correlated electron or spin assemblies. By publishing papers on physical aspects of the liquid state as well as those with a mainly chemical focus, Physics and Chemistry of Liquids provides a medium for the publication of interdisciplinary papers on liquids serving its broad international readership of physicists and chemists.