Abstract
A combination of Monte Carlo simulation and INDO-CI techniques is suggested for the calculation of the absorption spectra of molecular systems in the condensed phase. The π-π ∗ states of benzene are selected as appropriate working examples. For benzene the crystalline structure is given and the UV spectrum is calculated directly via a large INDO-CI calculation involving 14 benzene molecules ordered in an orthorombic face-centred structure. For benzene in the liquid phase five structures are selected after a Lennard-Jones Monte Carlo simulation using 125 benzene molecules. To analyse spectral shifts the same number of benzene molecules in the solid phase are used for the INDO-CI calculation of the UV spectrum of the liquid. p ]The calculated spectra contain all the essential features of the experimentally observed spectra and good agreement is also obtained for the spectral shifts corresponding to benzene in the gas, solid and liquid phases. Singlet and triplet states are considered.
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