Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5169
Title: Forbidden transitions in benzene
Authors: Borges, I. 
Varandas, A. J. C. 
Rocha, A. B. 
Bielschowsky, C. E. 
Keywords: Herzberg-Teller effect; Vibronic coupling; Complete active space self consistent field wavefunctions
Issue Date: 2003
Citation: Journal of Molecular Structure: THEOCHEM. 621:1-2 (2003) 99-105
Abstract: 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.
URI: http://hdl.handle.net/10316/5169
DOI: 10.1016/S0166-1280(02)00537-7
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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