Excited-State Absorption by Linear Response Time-Dependent Density Functional Theory

被引：28

作者：

Sheng, Xiaowei ^{[1
,2
]}

Zhu, Hongjuan ^{[1
,2
]}

Yin, Kai ^{[1
,2
]}

Chen, Jichao ^{[1
,2
]}

Wang, Jian ^{[3
]}

Wang, Chunrui ^{[4
]}

Shao, Junfeng ^{[4
]}

Chen, Fei ^{[4
]}

机构：

[1] Anhui Normal Univ, Anhui Lab Mol Based Mat, Minist Educ, Anhui Prov Key Lab Optoelect Mat Sci & Technol, Wuhu 241000, Anhui, Peoples R China

[2] Anhui Normal Univ, Key Lab Funct Mol Solids, Minist Educ, Wuhu 241000, Anhui, Peoples R China

[3] Huzhou Univ, Sch Sci, Huzhou 10083, Zhejiang, Peoples R China

[4] Chinese Acad Sci, State Key Lab Laser Interact Matter, Changchun Inst Opt Fine Mech & Phys, Changchun 130033, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2020年 / 124卷 / 08期

关键词：

ZINC-PHTHALOCYANINE; ELECTRONIC-STRUCTURE; REAL-TIME; DYNAMICS; SPECTRA; DFT; THERMOCHEMISTRY; 2-PHOTON;

D O I：

10.1021/acs.jpcc.9b10335

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：

Investigations of the ground and excited states absorption are very important for the development of advanced optical limiters. Linear response time-dependent density-functional theory (LR-TDDFT) has become popular for calculating absorption spectra of molecules in their ground state. However, calculation for the excited state turns out to be much more complicated. In the present paper, it is shown that the transition dipole moments between two excited states can be well estimated based on auxiliary excited-state wavefunctions extracted from the LR-TDDFT calculation. For application, the absorption spectra in zinc phthalocyanine (ZnPc), distyrylbenzene (DSB), and 3-methylthiophenes heptamer (3MT heptamer) are investigated in detail along with different density functional models, and results are compared with experimental data and other theoretical methods. The computational cost of the present method is much cheaper than other theoretical methods, such as quadratic response TDDFT.

引用

页码：4693 / 4700

页数：8

共 58 条

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