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Calculation of the absorption spectrum of benzene in condensed phase. A study of the solvent effects

✍ Scribed by Kaline Coutinho; Sylvio Canuto; M. C. Zerner

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 207 KB
Volume: 65
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)65:5<885::aid-qua52>3.0.co;2-v

No coin nor oath required. For personal study only.

✦ Synopsis

The red shift of the first absorption band of benzene in the condensed phase is calculated. The solid-phase calculations are performed using the experimental crystal structure. For the liquid two different approaches are considered. One is the herringbone structure suggested by X-ray experiments, and the other uses supermolecules generated by Monte Carlo simulation. Attention is given to the contribution of the usual parallel and T-shape conformations of the benzene dimers obtained in the simulation. Comparison with experiment shows a relatively poor result for the herringbone structure and good agreement for the supermolecular structures generated by the simulation.

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