Issue 14, 2001

The fast dynamics of benzene in the liquid phase. Part II. A molecular dynamics simulation

Abstract

A molecular dynamics simulation is performed for liquid benzene in the rigid body approximation. The results concerning the structural and dynamical properties of the system provide the basis for the interpretation of recent experimental data. In particular, it is shown that the system is characterised by a well defined cage structure, and that the average dynamics of the cages describe the main dynamical features of the bulk liquid. The calculated mean lifetime of the cages is in good agreement with the value of the Kubo correlation time derived from the experiments. In the picture emerging both from experiments and calculations, the fast intermolecular dynamics of liquid benzene is characterised by an inhomogeneously broadened distribution of intermolecular vibrational frequencies, whose dephasing is primarily due to the relaxation of the local structures. In particular, this mechanism is responsible for the dephasing of the low frequency librations giving rise to the intermediate quasi-exponential relaxation observed in the optical Kerr effect experiments.

Article information

Article type
Paper
Submitted
26 Jan 2001
Accepted
20 Apr 2001
First published
25 Jun 2001

Phys. Chem. Chem. Phys., 2001,3, 2803-2810

The fast dynamics of benzene in the liquid phase. Part II. A molecular dynamics simulation

R. Chelli, G. Cardini, M. Ricci, P. Bartolini, R. Righini and S. Califano, Phys. Chem. Chem. Phys., 2001, 3, 2803 DOI: 10.1039/B100943P

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements