双原子分子系统中配对密度香农信息度量及其$N$依赖性行为
Pair density Shannon information measures and their $N$-dependent behaviour in diatomic molecular systems
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中文总结 AI 辅助
该研究通过Hartree-Fock波函数计算双原子分子的配对密度香农熵和互信息，发现动量空间相关性更弱，并验证了熵和的$N$依赖性行为具有普遍性。
中文摘要 AI 辅助
使用Hartree-Fock波函数，对两个同核和异核双原子分子系列计算了位置空间和动量空间中的配对密度香农熵和互信息。配对密度熵和随基组质量的提高而增加。互信息作为统计相关性的度量，在动量空间中比在位置空间中更小。这一现象的解释是，动量配对密度比位置配对密度更接近Hartree型参考。通过将数据拟合到三种不同的模型行为，检验了熵和互信息和的$N$依赖性行为。结果表明，这些模型在不同程度上能够表示分子数据。从特定模型获得的参数在不同化学系列中相对恒定。这为熵和的普遍$N$依赖性行为提供了进一步证据。
英文摘要
Pair density Shannon entropies and mutual information in position and in momentum space are calculated for two series of homonuclear and heteronuclear diatomic molecules using Hartree-Fock wave functions. The pair density entropy sum increases with the quality of the basis set. Mutual information, a measure of statistical correlation, is seen to be smaller in momentum space as compared to position space. The interpretation is that the momentum pair density is closer than the position pair density to a Hartree-like reference. The $N$-dependent behaviours of the entropy and mutual information sums are examined by fitting the data to three different model behaviours. Results show that these models are capable of representing the molecular data in differing degrees. The parameters obtained from a particular model are relatively constant across different chemical series. This adds evidence to the argument of a universal $N$-dependent behaviour of the entropy sums.
发表机构
- Facultad de Ciencias Químicas, Benemérita Universidad Autónoma de Puebla（普埃布拉自治好大学化学科学学院）
- Departamento de Química, Universidad Autónoma Metropolitana Iztapalapa（伊兹塔帕拉帕自治都会大学化学系）
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