Application of the dressed time-dependent density functional theory for the excited states of linear polyenes |
| |
| Authors: | Mazur Grzegorz Włodarczyk Radosław |
| |
| Affiliation: | Department of Computational Methods in Chemistry, Jagiellonian University, Ingardena 3, 30-060 Kraków, Poland. mazur@chemia.uj.edu.pl |
| |
| 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. |
| |
| Keywords: | excitation energy TDDFT TDA linear polyenes |
| 本文献已被 PubMed 等数据库收录！ |
|
