Ab initio modeling of excited state absorption of polyenes

文献信息

发布日期 2001-06-05

DOI 10.1039/B101627J

影响因子 3.676

作者

Ove Christiansen, Patrick Norman

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摘要

Vertical excitation energies and transition dipole moments between excited electronic states have been calculated for the trans-polyenes series C4H6–C12H14 in order to study the formation of excited state absorption spectra of these species. Quadratic response theory is applied in conjunction with the self-consistent field method and a hierarchical set of coupled-cluster methods. The convergence of the excited state absorption, with respect to wavefunction and treatment of electron correlation and also the length of the oligomer unit, is studied, revealing a considerable demand on the computational effort in order to predict the excited state spectra with precision. The organization of the excited states is found to change in character along the polyene series. The inflexion point for the vertical excitation energies between the one-photon allowed 11Bu and the two-photon 21Ag state is predicted to occur between hexatriene and octatetraene. Good agreement with experiment is obtained for butadiene and hexatriene for which the most accurate calculations have been carried out.

期刊推荐

Organic Letters

Dalton Transactions

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来源期刊

Physical Chemistry Chemical Physics

CiteScore: 5.5

自引率: 10.3%

年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Ab initio modeling of excited state absorption of polyenes

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来源期刊

Physical Chemistry Chemical Physics

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