Effect of chemical change on TDDFT accuracy: orbital overlap perspective of the hydrogenation of retinal

被引：41

作者：

Dwyer, Austin D. ^{[1
]}

Tozer, David J. ^{[1
]}

机构：

[1] Univ Durham, Dept Chem, Durham DH1 3LE, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2010年 / 12卷 / 12期

基金：

英国工程与自然科学研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; EXCITED-STATES; ABSORPTION; COMPLEXES; SPECTRA;

D O I：

10.1039/c002428g

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：

The breakdown in TDDFT accuracy that can accompany a simple chemical change can be understood and predicted using an orbital overlap perspective. This is illustrated for the hydrogenation of retinal. Errors in charge-transfer excitation energies and oscillator strengths in the donor-acceptor product are largely eliminated using a Coulomb-attenuated functional.

引用

收藏

页码：2816 / 2818

页数：3

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