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Reduced Radial Electric Quadrupole Moment Function for Diatomic Molecules.
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2024-12-10 , DOI: 10.1021/acs.jctc.4c01410
Vladimír Špirko

The prospect of constructing global electric quadrupole moment functions (EQMFs) of diatomic molecules by morphing their theoretical approximants within the framework of the reduced radial curve (RRC) approach is explored by performing model calculations for the ground electronic states of H2 and HF. The reduced quadrupole moment curves probed, constructed for a set of differently accurate theoretical EQMFs, coincide with their best many-parameter analytic counterparts so closely that they can be used as their accurate few-parameter representations. No other such functional representation is available in the literature.

中文翻译:


双原子分子的径向电四极矩函数。



通过对 H2 和 HF 的基电子态进行模型计算,探讨了在简化径向曲线 (RRC) 方法的框架内通过改变双原子分子的理论近似值来构建双原子分子的全局电四极矩函数 (EQMF) 的前景。为一组不同精度的理论 EQMF 构建的约化四极矩曲线与它们最好的多参数解析对应物非常吻合,以至于它们可以用作准确的少数参数表示。文献中没有其他类似的函数表示。
更新日期:2024-12-10
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