Molecular dynamics of CH2Cl2: temperature dependences of the far infra-red spectrum. Part 1: experimental and simulation
✍ Scribed by J.K. Vij; C.J. Reid; G.J. Evans; M. Ferrario; M.W. Evans
- Publisher
- Elsevier Science
- Year
- 1982
- Weight
- 386 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0378-4487
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✦ Synopsis
The temperature dependence of the rotational diffusion in liquid CH1C12 has been measured in the far infra-red from 10 to 220 cm-' and 177K to 313K (f.p. to b.p. at lbar).
The results are interpreted at 177K and 293K with a molecular dynamics simulation using a 5 x 5 atom-atom potential with charge-charge electrodynamics.
The simulation reproduces the basic features of the spectra but some experimental detail. of the dependency of qmmax, the far infra-red peak frequency, on temperature is not followed by the simulation. The situation can be improved by accurately measuring the second dielectric virial coefficient 86 of CH,Cl, vapour in order to improve our knowledge of the intermolecular pair potential.