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Updated: Jun 26, 2025

Spatial Separation of Molecular Conformers and Clusters
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Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

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在高阶LRESC形式主义内的奇拉和四面体分子中的电场梯度

Juan J Aucar1,2, Juan I Melo3,4, Alejandro F Maldonado2

  • 1Physics Department, Natural and Exact Science Faculty, National Northeastern University of Argentina, Avda Libertad 5460, W3404AAS Corrientes, Argentina.

The journal of physical chemistry. A
|May 10, 2024
PubMed
概括

我们介绍了一种新的计算方法,小组件 (LRESC) 方案的线性响应消除,用于计算复杂的性分子中的电场梯度 (EFG). 这种方法准确地预测了核四极合常量,这对于违反平价性研究至关重要.

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