Application of the dressed time‐dependent density functional theory for the excited states of linear polyenes | Zendy

Mazur Grzegorz | Zendy; Włodarczyk Radosław | Zendy

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Application of the dressed time‐dependent density functional theory for the excited states of linear polyenes

Author(s) -

Mazur Grzegorz,

Włodarczyk Radosław

Publication year - 2008

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.21102

Subject(s) - excited state , density functional theory , quantum mechanics , computational chemistry , physics , chemistry , mathematical physics , mathematics

Dressed Time‐Dependent Density Functional Theory (Maitra et al., J Chem Phys 2004, 120, 5932) is applied to selected linear polyenes. Limits of validity of the approximation are briefly discussed. The implementation strategy is described. Results for the 2 1 B u and 2 1 A g states of selected linear polyenes are presented and compared with accessible experimental and theoretical results. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009

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