A Validation of Cluster Modeling in the Description of Matrix Isolation Spectroscopy,Journal of Computational Chemistry

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A Validation of Cluster Modeling in the Description of Matrix Isolation Spectroscopy
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2019-12-05 , DOI: 10.1002/jcc.26123
Frederik Bader ₁ , Tilen Lindic ₁ , Beate Paulus ₁

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Matrix isolation is a fundamental tool for the synthesis and characterization of highly reactive novel species and investigation of unusual bonding situations. Ab initio descriptions of guest–host interactions in matrix isolation are highly demanding, as the weak interactions between guest and host can influence the former's oftentimes challenging electronic structure. In this study, the matrix effects on a single CO2 molecule in an argon matrix were investigated with dispersion‐corrected density functional theory calculations. Three different guest–host structures were described by bulk models employing periodic boundary conditions as well as cluster models. The calculations were analyzed with respect to structural features of the CO2 molecule and its immediate surroundings. Also, the molecule's harmonic frequencies were determined. The calculated frequencies were in qualitative agreement with experimental observations. The cluster models produced comparable results given that the clusters were large enough to reproduce the structural features of the bulk model. © 2019 Wiley Periodicals, Inc.

中文翻译：

矩阵隔离光谱描述中聚类建模的验证

基质分离是合成和表征高反应性新物种以及研究异常键合情况的基本工具。对基质隔离中客体-宿主相互作用的从头算描述要求很高，因为客体和宿主之间的弱相互作用会影响前者通常具有挑战性的电子结构。在这项研究中，使用色散校正密度泛函理论计算研究了基质对氩基质中单个 CO2 分子的影响。三种不同的客-主结构通过采用周期性边界条件的体模型和簇模型来描述。计算分析了 CO2 分子及其周围环境的结构特征。此外，还确定了分子的谐波频率。计算的频率与实验观察定性一致。鉴于集群足够大以重现体模型的结构特征，集群模型产生了可比较的结果。© 2019 威利期刊公司。

更新日期：2019-12-05

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