| Issue |
Europhys. Lett.
Volume 49, Number 1, January I 2000
|
|
|---|---|---|
| Page(s) | 34 - 40 | |
| Section | Atomic and molecular physics | |
| DOI | https://doi.org/10.1209/epl/i2000-00116-1 | |
| Published online | 01 September 2002 | |
Short-time reorientational processes in molecular fluids
1
Department of Physics, University of Durham, Science Labs
South Road, Durham DH1 3LE, UK
2
Department of Physics and Astronomy, The University of Edinburgh
Edinburgh, EH9 3JZ, Scotland, UK
Received:
7
June
1999
Accepted:
21
October
1999
We study the dynamics of liquid CS2 in order to explore
reorientation and intermolecular interactions in condensed phases at
new levels of detail. A combination of ab initio molecular dynamics
simulations and high-resolution spontaneous Raman
spectroscopy is applied to investigate torques and rotational
correlations in molecular CS2. We find excellent agreement between
experiment and computer simulation. The reorientational correlation
time at 
is found to be 
with a RMS torque of
for the experiment and 
for the simulation. Examination of the ab initio
torques in the molecules shows that dipoles induced from fluctuations
in molecular shape is the main cause of the attractive forces between
molecules.
PACS: 33.15.Vb – Correlation times in molecular dynamics / 61.25.Em – Molecular liquids / 71.15.Pd – Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
© EDP Sciences, 2000
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