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

被引：26

作者：

Fuentealba, Patricio ^{[1
,2
]}

Cardenas, Carlos ^{[1
,2
]}

机构：

[1] Univ Chile, Dept Fis, Fac Ciencias, Santiago 3433, Chile

[2] CEDENNA, Ctr Desarrollo Nanociencias & Nanotecnol, Santiago 3433, Chile

来源：

JOURNAL OF MOLECULAR MODELING | 2013年 / 19卷 / 07期

关键词：

Energy of atoms; Equalization rules; Derivative discontinuity; DENSITY-FUNCTIONAL THEORY; ELECTROPHILICITY EQUALIZATION PRINCIPLE; ELECTRONEGATIVITY EQUALIZATION; CHEMICAL-REACTIVITY; LOCAL HARDNESS; DERIVATIVE DISCONTINUITIES; CONCEPTUAL DFT; INDEXES; MOLECULES; PERSPECTIVES;

D O I：

10.1007/s00894-012-1708-5

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页码：2849 / 2853

页数：5

共 51 条

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