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

页码：1822 / 1835

页数：14

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