The molecular dynamics of CH2Cl2 in the liquid state have been simulated with two model representations of the intermolecular potential. These consist of a 3 × 3 and 5 × 5 atom-atom simulation with or without fractional charges at the atomic sites. A variety of thermodynamical and spectroscopic results show that the 5 × 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 charge-charge electrodynamics. It is clear, however, that a better representation of the intermolecular pair potential of CH2Cl2 is needed to match the far infra-red results, and this can probably be obtained by measurements of the second virial of CH2Cl2 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 CH2Cl2.
Computer simulation of the molecular dynamics of liquid dichloro methane / M. W., Evans; Ferrario, Mauro. - In: ADVANCES IN MOLECULAR RELAXATION AND INTERACTION PROCESSES. - ISSN 0378-4487. - STAMPA. - 24:(1982), pp. 75-105. [10.1016/0378-4487(82)80031-9]
Computer simulation of the molecular dynamics of liquid dichloro methane
FERRARIO, Mauro
1982-01-01
Abstract
The molecular dynamics of CH2Cl2 in the liquid state have been simulated with two model representations of the intermolecular potential. These consist of a 3 × 3 and 5 × 5 atom-atom simulation with or without fractional charges at the atomic sites. A variety of thermodynamical and spectroscopic results show that the 5 × 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 charge-charge electrodynamics. It is clear, however, that a better representation of the intermolecular pair potential of CH2Cl2 is needed to match the far infra-red results, and this can probably be obtained by measurements of the second virial of CH2Cl2 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 CH2Cl2.
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