Dressed TDDFT study of low-lying electronic excited states in selected linear polyenes and diphenylopolyenes

Grzegorz Mazur; Marcin Makowski; Radosław Włodarczyk; Yuriko Aoki

doi:10.1002/qua.22876

Dressed TDDFT study of low-lying electronic excited states in selected linear polyenes and diphenylopolyenes

Grzegorz Mazur, Marcin Makowski, Radosław Włodarczyk, Yuriko Aoki

研究成果: ジャーナルへの寄稿 › 学術誌 › 査読

22 被引用数 (Scopus)

抄録

Dressed TDDFT method is applied to the calculations of low-lying electronic excited states of selected linear polyenes and α,ω- diphenylopolyenes. It is shown that proper accounting for doubly excited configurations is necessary to correctly describe excitation energies and geometrical structure of the 2¹A_g state in these systems.

本文言語	英語
ページ（範囲）	819-825
ページ数	7
ジャーナル	International Journal of Quantum Chemistry
巻	111
号	4
DOI	https://doi.org/10.1002/qua.22876
出版ステータス	出版済み - 3月 15 2011

!!!All Science Journal Classification (ASJC) codes

原子分子物理学および光学
凝縮系物理学
物理化学および理論化学

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10.1002/qua.22876

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abstract = "Dressed TDDFT method is applied to the calculations of low-lying electronic excited states of selected linear polyenes and α,ω- diphenylopolyenes. It is shown that proper accounting for doubly excited configurations is necessary to correctly describe excitation energies and geometrical structure of the 21Ag state in these systems.",

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AU - Mazur, Grzegorz

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AU - Aoki, Yuriko

PY - 2011/3/15

Y1 - 2011/3/15

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AB - Dressed TDDFT method is applied to the calculations of low-lying electronic excited states of selected linear polyenes and α,ω- diphenylopolyenes. It is shown that proper accounting for doubly excited configurations is necessary to correctly describe excitation energies and geometrical structure of the 21Ag state in these systems.

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Dressed TDDFT study of low-lying electronic excited states in selected linear polyenes and diphenylopolyenes

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!!!All Science Journal Classification (ASJC) codes

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