☆ 4.4 Article

Application of the Dressed Time-Dependent Density Functional Theory for the Excited States of Linear Polyenes

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

期刊

JOURNAL OF COMPUTATIONAL CHEMISTRY

卷 30, 期 5, 页码 811-817

出版社

JOHN WILEY & SONS INC

DOI: 10.1002/jcc.21102

关键词

excitation energy; TDDFT; TDA; linear polyenes

类别

Chemistry, Multidisciplinary

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摘要

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. (C) 2008 Wiley Periodicals, Inc. J Comput Chem 30: 811-817, 2009

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