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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