Solvent effects on the UV-visible absorption spectrum of benzophenone in water: a combined Monte Carlo quantum mechanics study including solute polarization.

@article{Georg2007SolventEO,
  title={Solvent effects on the UV-visible absorption spectrum of benzophenone in water: a combined Monte Carlo quantum mechanics study including solute polarization.},
  author={H. C. Georg and K. Coutinho and S. Canuto},
  journal={The Journal of chemical physics},
  year={2007},
  volume={126 3},
  pages={
          034507
        }
}
  • H. C. Georg, K. Coutinho, S. Canuto
  • Published 2007
  • Medicine, Chemistry
  • The Journal of chemical physics
  • The entire ultraviolet-visible absorption spectrum of benzophenone in water is studied and compared with the same spectrum in gas phase. Five transitions are considered, and the corresponding solvatochromic shifts are obtained and compared to experiment. Using a sequential procedure of Monte Carlo simulations and quantum mechanical calculations, liquid configurations were generated and an averaged spectrum of the solution was calculated. The solute polarization was included by an iterative… CONTINUE READING
    73 Citations

    References

    SHOWING 1-10 OF 70 REFERENCES