Thermodynamic responses of electronic systems

被引:23
作者
Franco-Perez, Marco [1 ,2 ]
Ayers, Paul W. [1 ]
Gazquez, Jose L. [2 ]
Vela, Alberto [3 ]
机构
[1] McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada
[2] Univ Autonoma Metropolitana Iztapalapa, Dept Quim, Ave San Rafael Atlixco 186, Mexico City 09340, DF, Mexico
[3] Ctr Invest & Estudios Avanzados, Dept Quim, Ave Inst Politecn Nacl 2508, Mexico City 07360, DF, Mexico
基金
加拿大自然科学与工程研究理事会;
关键词
DENSITY-FUNCTIONAL THEORY; CHEMICAL-REACTIVITY; LOCAL HARDNESS; DUAL DESCRIPTOR; FUKUI FUNCTION; SOFTNESS; TEMPERATURE; ENERGY; NUMBER; PERSPECTIVES;
D O I
10.1063/1.4999761
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 how the framework of the temperature-dependent chemical reactivity theory can describe the panorama of different types of interactions between an electronic system and external reagents. The key reactivity indicators are responses of an appropriate state function (like the energy or grand potential) to the variables that determine the state of the system (like the number of electrons/chemical potential, external potential, and temperature). We also consider the response of the average electron density to appropriate perturbations. We present computable formulas for these reactivity indicators and discuss their chemical utility for describing electronic, electrostatic, and thermal changes associated with chemical processes. Published by AIP Publishing.
引用
收藏
页数:11
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