An explicit approach to conceptual density functional theory descriptors of arbitrary order

被引：59

作者：

Heidar-Zadeh, Farnaz ^{[1
,2
,3
]}

Richer, Michael ^{[1
]}

Fias, Stijn ^{[4
]}

Miranda-Quintana, Ramon Alain ^{[1
,5
]}

Chan, Matthew ^{[1
,2
,3
]}

Franco-Perez, Marco ^{[1
]}

Gonzalez-Espinoza, Cristina E. ^{[1
]}

Kim, Taewon David ^{[1
]}

Lanssens, Caitlin ^{[1
,2
]}

Patel, Anand H. G. ^{[1
]}

Yang, Xiaotian Derrick ^{[1
]}

Vohringer-Martinez, Esteban ^{[6
]}

Cardenas, Carlos ^{[7
,8
]}

Verstraelen, Toon ^{[3
]}

Ayers, Paul W. ^{[1
]}

机构：

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

[2] Univ Ghent, Dept Inorgan & Phys Chem, Krijgslaan 281 S3, B-9000 Ghent, Belgium

[3] Univ Ghent, Ctr Mol Modeling, Technol Pk 903, B-9052 Zwijnaarde, Belgium

[4] Vrije Univ Brussel, Gen Chem ALGC, Pl Laan 2, B-1050 Brussels, Belgium

[5] Univ Havana, Fac Chem, Lab Computat & Theoret Chem, Havana, Cuba

[6] Univ Concepcion, Fac Ciencias Quim, Dept Fis Quim, Concepcion, Chile

[7] Univ Chile, Fac Ciencias, Dept Fis, Santiago, Chile

[8] Ctr Desarrollo Nanociencia & Nanotecnol CEDENNA, Avda Ecuador 3493, Santiago 9170124, Chile

来源：

CHEMICAL PHYSICS LETTERS | 2016年 / 660卷

关键词：

FRACTIONAL PARTICLE NUMBER; DEGENERATE GROUND-STATES; CHEMICAL-REACTIVITY; ELECTRONEGATIVITY EQUALIZATION; DERIVATIVE DISCONTINUITIES; ELECTRONIC RESPONSES; ABSOLUTE HARDNESS; DUAL DESCRIPTOR; FUKUI FUNCTIONS; ENERGY;

D O I：

10.1016/j.cplett.2016.07.039

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：

We present explicit formulas for arbitrary-order derivatives of the energy, grand potential, electron density, and higher-order response functions with respect to the number of electrons, and the chemical potential for any smooth and differentiable model of the energy versus the number of electrons. The resulting expressions for global reactivity descriptors (hyperhardnesses and hypersoftnesses), local reactivity descriptors (hyperFukui functions and local hypersoftnesses), and nonlocal response functions are easy to evaluate computationally. Specifically, the explicit formulas for global/local/nonlocal hypersoftnesses of arbitrary order are derived using Bell polynomials. Explicit expressions for global and local hypersoftness indicators up to fifth order are presented. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：307 / 312

页数：6