C. R. Estañón, H. E. Montgomery Jr., J. C. Angulo, N. Aquino
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引用次数: 0
摘要
在本文中,我们利用信息测量法研究了封闭在球形不可穿透空腔中的氦原子。我们使用里兹变分法得到了氦原子的能量和波函数与空腔半径 r 0 $$ {r}_0 $$ 的函数关系。作为试验波函数,我们使用了一个非相关函数和五个具有不同电子相关程度的海勒拉斯坐标明确相关基集。我们计算了作为 r 0 $$ {r}_0 $$ 函数的香农熵、费雪信息、库尔贝克-莱布勒熵、查利斯熵、不平衡和费雪-香农复杂性。我们发现,这些熵指标对电子相关性很敏感,可以用来测量电子相关性。正如预期的那样,这些熵指标在强约束体系(r 0 < 1 $$ {r}_0<1 $$ a.u.)中对电子相关性的敏感度较低。
The confined helium atom: An information–theoretic approach
In this article, we study the helium atom confined in a spherical impenetrable cavity by using informational measures. We use the Ritz variational method to obtain the energies and wave functions of the confined helium atom as a function of the cavity radius . As trial wave functions we use one uncorrelated function and five explicitly correlated basis sets in Hylleraas coordinates with different degrees of electronic correlation. We computed the Shannon entropy, Fisher information, Kullback–Leibler entropy, Tsallis entropy, disequilibrium and Fisher–Shannon complexity, as a function of . We found that these entropic measures are sensitive to electronic correlation and can be used to measure it. As expected these entropic measures are less sensitive to electron correlation in the strong confinement regime ( a.u.).
期刊介绍:
Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.