q-Renyi's entropy as a possible measure of electron correlation

被引：9
|
作者：
Flores-Gallegos, N. [1 ]
机构：
[1] Univ Guadalajara, Ctr Univ Valles, Carretera Guadalajara Ameca Km 45-5, Ameca 46600, Jalisco, Mexico
来源：
JOURNAL OF MATHEMATICAL CHEMISTRY | 2021年 / 59卷 / 07期
关键词：
Renyi's entropy; Jackson's integral; q-calculus; Atoms; Molecules; Electron correlation; ATOMIC CORRELATION-ENERGY; INFORMATION-THEORY; SHANNON ENTROPY; ALGEBRA; SPACE; MODEL;
D O I：
10.1007/s10910-021-01268-w
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
In this work, we presented a generalization of Renyi's entropy using Jackson's integral to obtain an expression linked to the electronic correlation; as study cases, we analyzed the first thirty-six atoms in their ground state and a set of 1842 molecules. The results obtained in this work show that our proposal of q-Renyi's entropy is directly related to the electron correlation.
引用
收藏
页码：1822 / 1835
页数：14
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