Polar molecule in a nonpolar liquid. A molecular dynamics study
| ISSN: |
1089-7690
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| Source: |
AIP Digital Archive
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| Topics: |
Physics
Chemistry and Pharmacology
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| Notes: |
Molecular dynamics techniques are used to study the structural changes in liquid carbon disulphide resulting from the introduction of a polar solute. It is found that both translational relaxation and rotational relaxation of the solvent in the shell surrounding the solute are faster than in the bulk liquid. Moreover, shifts in the intramolecular vibrational spectra and variations of the dielectric properties of the cage solvent are in evidence. The dynamical and spectroscopic behavior of the solute is also discussed. Microscopic friction experienced by the solute molecule for both translational and rotational motions is computed using the generalized stochastic theory. Information of this type is needed for constructing valid theories of ultrafast chemical reaction dynamics in condensed matter.
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| Type of Medium: |
Electronic Resource
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| URL: |