| Autor: |
Zichi, D. A., Rossky, P. J. |
| Předmět: |
|
| Zdroj: |
Journal of Chemical Physics; 3/1/1986, Vol. 84 Issue 5, p2823, 4p |
| Abstrakt: |
A procedure is outlined to evaluate the intermolecular vibrational contribution to solvent isotope effects for hydrophobic hydration. The method utilizes librational power spectra obtained from a classical molecular dynamics simulation and assumes harmonic hindered rotational motion for solvent molecules. Application is made to the transfer process of Ar from light to heavy water. The results of the calculation indicate that, while librational effects are quite significant, there exist additional structural contributions to the thermodynamics of transfer. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
