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- W1569661615 abstract "The solvatochromic shifts of the π - π∗ transition of all-trans-β-carotene in isopentane, acetone, methanol and acetonitrile are studied using a sequential Monte Carlo/quantum mechanics (S-MC/QM) methodology. These different solvents are examples of systems of varied nature, differing in dielectric constants and covering a wide range of polarities, and including also polar and non-polar solvents. In S-MC/QM we first generate the structure of the liquid using Metropolis MC simulation and then perform the QM calculations in statistically uncorrelated configurations. It is shown that, in these cases, including only 40 QM calculations gives statistically converged results. To deal with elongated solutes the box of the MC simulation has been extended to a large rectangular shape. Then, a nearest-neighbor distribution function has been developed and generalizes the concept of solvation shells for a solute of any arbitrary shape. The calculated results are converged with respect to the number of solvent molecules that are included according to the nearest-neighbor distribution function. The results are found to be in very good quantitative and qualitative agreement with experiment. The dipole moments of the ground and excited π - π∗ states of β-carotene are both zero and the transition shifts are thus dominated by the dispersive interaction. The inclusion of dispersion interaction in energy differences is then discussed." @default.
- W1569661615 created "2016-06-24" @default.
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- W1569661615 date "2002-01-01" @default.
- W1569661615 modified "2023-10-02" @default.
- W1569661615 title "New developments in Monte Carlo/quantum mechanics methodology. The solvatochromism of β-carotene in different solvents" @default.
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- W1569661615 doi "https://doi.org/10.1016/s0065-3276(02)41052-0" @default.
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