Vibrational Analysis of the 1 B 2 u State of Benzene

A force field for the 1B2u electronic state of benzene and benzene-d6 is determined using first-order perturbation techniques. The force field is developed from a knowledge of the molecular structure and the in-plane vibrational frequencies in the ground and excited electronic states of benzene. Par...

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Bibliographic Details
Published in:The Journal of chemical physics 1965-07, Vol.43 (1), p.239-242
Main Authors: Slezak, J. A., Wait, S. C.
Format: Article
Language:English
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Summary:A force field for the 1B2u electronic state of benzene and benzene-d6 is determined using first-order perturbation techniques. The force field is developed from a knowledge of the molecular structure and the in-plane vibrational frequencies in the ground and excited electronic states of benzene. Particular emphasis is given to the controversial vibrational frequencies belonging to symmetry species b2u. The excited-state value, 1510 cm−1 assigned by Ingold is modified to approximately 1200 cm−1. Attempts were also made to predict the excited-state geometry using only the vibrational frequencies and the force field of the ground state, but these attempts were unsuccessful. This is attributed to the sensitivity of the calculations to interaction force constants in the potential function.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1696462