Time-Dependent Density Functional Theory Investigation of Electronic Excited States of Tetraoxaporphyrin Dication and Porphycene

Jian Wan; Yanliang Ren; Jianming Wu; Xin Xu

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Time-Dependent Density Functional Theory Investigation of Electronic Excited States of Tetraoxaporphyrin Dication and Porphycene

机译：四氧杂卟啉阳离子和卟啉电子激发态的时变密度泛函理论研究

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The electronic ground state and the singlet vertical excited states of tetraoxaporphyrin dication(TOPDC)and porphycene have been investigated by using time-dependent density functional theory(TDDFT)for the first time.The solvation effects on the excitation energies for TOPDC in 96% H_2SO_4 and porphycene in 2-methyltetrahydrofuran are taken into account by using the polarized continuum model(PCM).The TDDFT-PCM computed results show an obvious red shift of the excitation energies of the B(Soret)bands,leading to a much better agreement with the UV/vis absorption spectra in solutions than the previous semiempirical calculations in vacuo.

机译：首次采用时变密度泛函理论（TDDFT）研究了四氧杂卟啉指示剂（TOPDC）和卟啉的电子基态和单线垂直激发态。在96％H_2SO_4中溶剂化对TOPDC激发能的影响利用极化连续谱模型（PCM）考虑了2-甲基四氢呋喃中的卟啉和卟啉。TDDFT-PCM计算结果表明，B（Soret）能带的激发能有明显的红移，从而与B（Soret）能带有更好的一致性。溶液中的UV / vis吸收光谱比以前在真空中的半经验计算要高。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第43期|共8页
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Jian Wan; Yanliang Ren; Jianming Wu; Xin Xu;
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1. Time-Dependent Density Functional Theory Investigation of Electronic Excited States of Tetraoxaporphyrin Dication and Porphycene [J] . Jian Wan, Yanliang Ren, Jianming Wu, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第43期

机译：四氧杂卟啉阳离子和卟啉电子激发态的时变密度泛函理论研究
2. Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction [J] . Silva MR, Schreiber M, Sauer SPA, The Journal of Chemical Physics . 2008,第10期

机译：电子激发态的基准：基于时间的密度泛函理论和基于密度泛函理论的多参考组态相互作用
3. Electronic excited states of mixed sandwich complexes, (eta(7)-C7H7)(eta(5)-C5H5) M (M = V, Cr): Investigation with time-dependent density functional theory [J] . Ketkov Sergey, Rychagova Elena Inorganica Chimica Acta . 2019,第期

机译：混合夹心复合物的电子激发态，（ETA（7）-C7H7）（ETA（5）-C5H5）M（m = V，Cr）：随着时间依赖性密度的函数理论进行调查
4. Calculation of Electronic-Excited-State Absorption Spectra of Water Clusters Using Time-Dependent Density Functional Theory [C] . L. Huang, S. G. Lambrakos, A. Shabaev, Algorithms and Technologies for Multispectral, Hyperspectral, and Ultraspectral Imagery XXI . 2015

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5. Electronic Excitations from Density Functional Theory, Time-Dependent Linear Response and Many-Body Green's Functions [D] . Zhang, Du. 2017

机译：密度泛函理论，时变线性响应和多体格林函数的电子激发
6. Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units [O] . Christine M. Isborn, Nathan Luehr, Ivan S. Ufimtsev, -1

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7. Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states [O] . Ruger, R., van Lenthe, E., Heine, T., 2016

机译：紧束缚近似于时变密度泛函理论-计算电子激发态的快速方法
8. Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory. [R] . Huang, L., Lambrakos, S. G., Shabaev, A., 2016

机译：用密度泛函理论计算砷 - 水配合物的振动和电子激发态吸收光谱。

Time-Dependent Density Functional Theory Investigation of Electronic Excited States of Tetraoxaporphyrin Dication and Porphycene

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