Dressed TDDFT study of low-lying electronic excited states in selected linear polyenes and diphenylopolyenes

✍ Scribed by Grzegorz Mazur; Marcin Makowski; Radosław Włodarczyk; Yuriko Aoki

• Book ID: 104577045
• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 104 KB
• Volume: 111
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.22876

✦ Synopsis

Abstract

Dressed TDDFT method is applied to the calculations of low‐lying electronic excited states of selected linear polyenes and α,ω‐diphenylopolyenes. It is shown that proper accounting for doubly excited configurations is necessary to correctly describe excitation energies and geometrical structure of the 2^1^A~g~ state in these systems. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011