Computer simulation of the molecular dynamics of liquid dichloro methane

✍ Scribed by M.W. Evans; M. Ferrario

• Publisher: Elsevier Science
• Year: 1982
• Weight: 871 KB
• Volume: 24
• Category: Article
• ISSN: 0378-4487
• DOI: 10.1016/0378-4487(82)80031-9

✦ Synopsis

The molecular dynamics of CH2CI 2 in the liquid state have been simulated with two model representations of the intermolecular potential.

These consist of a 3 x 3 and 5 x 5 atom-atom simulation with or without fractional charges at the atomic sites.

A variety of thermodynamical and spectroscopic results show that the 5 x 5 potential is the more accurate. The effect of adding charges is significant but not pronounced.

For example the simulated far infra-red spectrum looks 15% more like the real thing after an attempt has been made to include chargecharge electrodynamics.

It is clear, however, that a better representation of the intermolecular pair potential of CH2CI 2 is needed to match the far infra-red results, and this can probably be obtained by measurements of the second dielectric virial of CH2CI 2 over a sufficient temperature range. A coordinated experimental effort is needed to test the wide-range of simulated spectra now available for the asymmetric top CH2CI 2.