Applicability of Mulliken's formula for photoinduced and intramolecular charge-transfer energies

被引：8
|
作者：
Petsalakis, Ioannis D. [1 ,2 ]
Theodorakopoulos, Giannoula [1 ,2 ]
Buchman, Omri [1 ]
Baer, Roi [1 ]
机构：
[1] Hebrew Univ Jerusalem, Inst Chem, Fritz Haber Res Ctr Mol Dynam, IL-91904 Jerusalem, Israel
[2] Natl Hellen Res Fdn, Inst Theoret & Phys Chem, GR-11635 Athens, Greece
来源：
CHEMICAL PHYSICS LETTERS | 2015年 / 625卷
关键词：
MOLECULAR-ORBITAL METHODS; DENSITY-FUNCTIONAL THEORY; ELECTRON-TRANSFER; EXCITED-STATES; BASIS-SETS; POTENTIALS; TRANSPORT;
D O I：
10.1016/j.cplett.2015.02.040
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 applicability of Mulliken's theory for photoinduced as well as intramolecular charge-transfer states is examined for several systems of interest by comparing its predictions to TDDFT excitation energies, obtained using functionals appropriate for charge-transfer (CT) states. The results show that it is possible to estimate the energy of the CT state of a donor-acceptor pair on the basis of information on the separate donor and acceptor moieties, along with structural data, within 0.3 eV of TDDFT values. The novelty and usefulness of the proposed method lies mainly in PET applications where the TDDFT determination of the CT state is challenging. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：98 / 103
页数：6
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