Application of the dressed time-dependent density functional theory for the excited states of linear polyenes.
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.
Mazur
Grzegorz
G
Department of Computational Methods in Chemistry, Jagiellonian University, Ingardena 3, 30-060 Kraków, Poland. mazur@chemia.uj.edu.pl
Włodarczyk
Radosław
R
D008956:Models, Chemical; D011090:Polyenes / Q000737:chemistry*; D011789:Quantum Theory
D011090:Polyenes