Charge transfer excitations and constrained density functional theory

被引：6

作者：

Carmona-Espindola, Javier ^{[1
]}

Gazquez, Jose L. ^{[2
]}

机构：

[1] Univ Autonoma Metropolitana Iztapalapa, CONACYT, Dept Quim, Av San Rafael Atlixco 186, Mexico City 09340, DF, Mexico

[2] Univ Autonoma Metropolitana Iztapalapa, Dept Quim, Av San Rafael Atlixco 186, Mexico City 09340, DF, Mexico

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2022年 / 141卷 / 01期

关键词：

Charge transfer excitations; Constrained density functional theory; Time dependent density functional theory; Fukui function; Hirshfeld population analysis; FRACTIONAL PARTICLE NUMBER; FRONTIER-ELECTRON THEORY; EXCITED-STATES; CHEMICAL-REACTIVITY; DUAL DESCRIPTOR; DERIVATIVE DISCONTINUITIES; ASYMPTOTIC CORRECTION; BASIS-SETS; EXCHANGE; ENERGIES;

D O I：

10.1007/s00214-021-02860-8

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：

Making use of the initial and final Fukui functions approximated by the charge density of the initial (occupied) orbital and the final (unoccupied in the ground state) orbital to identify the charge transfer excitations in a time-dependent density functional theory calculation, and the acceptance and donation regions, we analyze the performance of constrained density functional theory to predict the excitation energies by considering several alternatives to fix the amount of charge transferred. It is shown that charge transfer excitations energies may be accurately determined through this approach when one fixes the final charge in the acceptance region to a value that complements the net charge already present to minus one.

引用

页数：10

共 96 条

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