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关于能量与电子数的指数模型。

On the exponential model for energy with respect to number of electrons.

机构信息

Departamento de Física, Facultad de Ciencias, Universidad de Chile, and Centro para el Desarrollo de las Nanociencias y Nanotecnología, CEDENNA, Av. Ecuador, 3433, Santiago, Chile.

出版信息

J Mol Model. 2013 Jul;19(7):2849-53. doi: 10.1007/s00894-012-1708-5. Epub 2012 Dec 18.

DOI:10.1007/s00894-012-1708-5
PMID:23247409
Abstract

Using an exponential model for the variation in energy with respect to the number of electrons it is shown that, within the model, the hardness, softness, electrophilicity and other global parameters connected to higher order derivatives follow an equalization principle after a molecule is formed from two separated species. Two generalizations of the model are also discussed, one of which presents discontinuity of the chemical potential at integer values of N.

摘要

利用一个关于能量随电子数变化的指数模型，表明在模型中，当一个分子由两个分离的物种形成后，硬度、软度、亲电性和其他与高阶导数相关的全局参数遵循一个均衡原理。还讨论了模型的两个推广，其中一个在 N 取整数时呈现化学势的不连续性。

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本文引用的文献

1
Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory.密度泛函理论中的导数不连续性、能隙和最低未占据分子轨道。
J Chem Phys. 2012 May 28;136(20):204111. doi: 10.1063/1.3702391.
2
On the electrophilic character of molecules through its relation with electronegativity and chemical hardness.论分子的亲电性质及其与电负性和化学硬度的关系。
Int J Mol Sci. 2012;13(2):2160-2175. doi: 10.3390/ijms13022160. Epub 2012 Feb 17.
3
Challenges for density functional theory.密度泛函理论面临的挑战。
基于密度泛函理论的化学反应性分子相互作用：两种反应物之间的相互作用能
Front Chem. 2022 Jun 13;10:906674. doi: 10.3389/fchem.2022.906674. eCollection 2022.
4
On the Prediction of Lattice Energy with the Fukui Potential: Some Supports on Hardness Maximization in Inorganic Solids.基于福井势预测晶格能：对无机固体硬度最大化的一些支持
J Phys Chem A. 2022 Jul 14;126(27):4507-4516. doi: 10.1021/acs.jpca.1c09898. Epub 2022 Jun 29.
5
On understanding the chemical origin of band gaps.关于理解带隙的化学起源。
J Mol Model. 2017 Aug 25;23(9):271. doi: 10.1007/s00894-017-3434-5.
Chem Rev. 2012 Jan 11;112(1):289-320. doi: 10.1021/cr200107z. Epub 2011 Dec 22.
4
The unconstrained local hardness: an intriguing quantity, beset by problems.无约束局域硬度：一个有趣的量，存在诸多问题。
Phys Chem Chem Phys. 2011 Nov 21;13(43):19594-600. doi: 10.1039/c1cp21646e. Epub 2011 Oct 10.
5
Ruling out any electrophilicity equalization principle.排除任何亲电平衡原则。
J Phys Chem A. 2011 Aug 4;115(30):8528-31. doi: 10.1021/jp203319y. Epub 2011 Jul 8.
6
The Fukui potential and the capacity of charge and the global hardness of atoms.福井势和原子的电荷容量及整体硬度。
J Phys Chem A. 2011 Mar 24;115(11):2325-31. doi: 10.1021/jp109955q. Epub 2011 Feb 25.
7
Should negative electron affinities be used for evaluating the chemical hardness?负电子亲合能可用于评估化学硬度吗？
Phys Chem Chem Phys. 2011 Feb 14;13(6):2285-93. doi: 10.1039/c0cp01785j. Epub 2010 Nov 26.
8
On the applicability of local softness and hardness.关于局部柔软度和硬度的适用性。
Phys Chem Chem Phys. 2010 Feb 7;12(5):1072-80. doi: 10.1039/b919471a. Epub 2009 Dec 3.
9
Relationships between the third-order reactivity indicators in chemical density-functional theory.化学密度泛函理论中三阶反应性指标之间的关系。
J Chem Phys. 2009 Jun 28;130(24):244105. doi: 10.1063/1.3151599.
10
Conceptual DFT: the chemical relevance of higher response functions.概念性密度泛函理论：高阶响应函数的化学相关性。
Phys Chem Chem Phys. 2008 Jun 7;10(21):3028-42. doi: 10.1039/b717671f. Epub 2008 Mar 13.