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

✍ Scribed by Grzegorz Mazur; Radosław Włodarczyk

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
94 KB
Volume
30
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

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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