Forbidden transitions in benzene

• Autor(es): Borges, I. ; Varandas, A. J. C. ; Rocha, A. B. ; Bielschowsky, C. E.
• Data: 2003
• Identificador Persistente: http://hdl.handle.net/10316/5169
• Origem: Estudo Geral - Universidade de Coimbra
• Assunto(s): Herzberg-Teller effect; Vibronic coupling; Complete active space self consistent field wavefunctions
• Tipo de Documento: Artigo
• Idioma: Inglês

Descrição

We have computed the optical oscillator strengths for the symmetry-forbidden transitions 11B2u<--X and 11B1u<--X of benzene through vibronic coupling. Electronic transition dipole moments were calculated at the complete active space self consistent field level along the normal coordinates. Optical oscillator strengths for the sum of the total vibronic excitations are compared with available theoretical and experimental results. http://www.sciencedirect.com/science/article/B6TGT-47HBX56-1/1/b28ef048e3354459492c79ea6db00175