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来自径向密度-能量关系的关联能量。

Correlated energy from radial density-energy relations.

作者信息

Baskerville Adam L, Gray Conor, Cox Hazel

机构信息

Department of Chemistry, School of Life Sciences, University of Sussex, Falmer, Brighton BN1 9QJ, UK.

出版信息

R Soc Open Sci. 2023 Mar 15;10(3):221402. doi: 10.1098/rsos.221402. eCollection 2023 Mar.

Abstract

Here, we demonstrate that the radial distribution function can be mapped into a radial density-energy space and the relationship between the radial density and radial energy is linear for the ground and excited states of helium-like systems; the gradient of the resulting straight line delivers the energy of the state considered. To utilize this finding, a simple analytical expression for the total energy in terms of the density at the most probable nucleus-electron distance of the systems considered is derived using a fitting procedure.

摘要

在此,我们证明了径向分布函数可以映射到径向密度 - 能量空间,并且对于类氦系统的基态和激发态,径向密度与径向能量之间的关系是线性的;所得直线的斜率给出了所考虑状态的能量。为了利用这一发现,通过拟合过程推导出了一个关于所考虑系统最可几核 - 电子距离处密度的总能量的简单解析表达式。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5fd/10014244/85f5a405223a/rsos221402f01.jpg

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