Article ID Journal Published Year Pages File Type
5389913 Chemical Physics Letters 2006 5 Pages PDF
Abstract
Configuration space of acetone in water used to obtain the solute polarization by the solvent. An iterative procedure in Monte Carlo simulation is made to obtain the electrostatic equilibrium of the solute with the solvent. The in-solution dipole moment is obtained and the role in the n-π∗ transition is investigated.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Converged electronic polarization of acetone in liquid water and the role in the n-π∗ transition
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