Perturbed reactivity descriptors: the chemical hardness

被引：30

作者：

Alain Miranda-Quintana, Raman ^{[1
,2
]}

机构：

[1] Univ Havana, Dept Chem Phys, Fac Chem, Havana, Cuba

[2] McMaster Univ, Dept Chem & Chem Biol, Hamilton, ON, Canada

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2017年 / 136卷 / 07期

关键词：

Conceptual density functional theory; Chemical potential; Chemical hardness; Environment perturbations; DENSITY-FUNCTIONAL THEORY; INTERMOLECULAR ORBITAL THEORY; SYSTEM DOMAINS TREATMENT; VARIATIONAL-PRINCIPLES; CONJUGATED SYSTEMS; NONINTEGER NUMBER; CHARGE; ELECTRONEGATIVITY; PARTICLES; DEPENDENCE;

D O I：

10.1007/s00214-017-2109-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A simple framework to study the effects of (small) external perturbations on conceptual density functional theory descriptors is discussed. Based on this, the general expressions recently presented for the perturbed chemical potential are revisited. Additionally, new formulas that take into account the effect of the molecular environment on the chemical hardness are derived. Some consequences of this framework are analyzed in the context of several magnitudes that characterize charge transfer reactions. It is expected that the resulting formulas provide more accurate results when the unperturbed chemical potentials and chemical hardnesses of the reagents are not significantly different between them.

引用

页数：8

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