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

Research output: Contribution to journal › Article › peer-review

23 Citations (Scopus)

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 2¹A_g state in these systems.

Original language	English
Pages (from-to)	819-825
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	111
Issue number	4
DOIs	https://doi.org/10.1002/qua.22876
Publication status	Published - Mar 15 2011

All Science Journal Classification (ASJC) codes

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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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

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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

Abstract

All Science Journal Classification (ASJC) codes

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